2S9

4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile

Created:	2014-01-16
Last modified:	2014-03-05

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1 entries where 2S9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	68
Aromatic Bond Count	12

2D diagram of 2S9

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Chemical Component Summary
Name	4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[3-[4-[(R)-cyclopentyl-(3-fluorophenyl)-oxidanyl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile
Formula	C₂₇ H₃₃ F N₂ O₂
Molecular Weight	436.562
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCCC4
SMILES	CACTVS	3.385	O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
Canonical SMILES	CACTVS	3.385	O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
InChI	InChI	1.03	InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m1/s1
InChIKey	InChI	1.03	FTSMDZBUBLYVKI-HHHXNRCGSA-N

Related Resource References

Resource Name	Reference
PubChem	73010397

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