(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile

C18H22F2N2O2S — CID 136582404

IUPAC(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(S(=O)(=O)CC2CCCCC2(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H22F2N2O2S/c19-18(20)9-5-4-8-16(18)13-25(23,24)22-11-15(10-21)17(12-22)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-9,11-13H2/t15-,16?,17+/m1/s1
InChIKeyRTGKFEXPPCNRHB-SKQWJGTPSA-N
MW368.45 g/mol
LogP3.38
Rot. Bonds4

About (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile

(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile (PubChem CID 136582404) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile
PubChem CID136582404
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(S(=O)(=O)CC2CCCCC2(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H22F2N2O2S/c19-18(20)9-5-4-8-16(18)13-25(23,24)22-11-15(10-21)17(12-22)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-9,11-13H2/t15-,16?,17+/m1/s1
InChIKeyRTGKFEXPPCNRHB-SKQWJGTPSA-N
XLogP3.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-((4-Benzylpiperidin-1-yl)sulfonyl)pyrrolidine-1-carbonitrile
CID 137352862
1-(Allylsulfonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
CID 45175834
1-((2-Fluorophenyl)sulfonyl)-3-phenylpyrrolidine
CID 51055361
1-Methylsulfonyl-4,4-diphenyl-2-(2,2,2-trifluoroethyl)pyrrolidine
CID 135031257
(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 138979652
1-(Ethylsulfonyl)-3-phenylpyrrolidine
CID 49670458
1-(Allylsulfonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine
CID 45227037
3-Phenyl-1-((4-(trifluoromethyl)benzyl)sulfonyl)pyrrolidine
CID 71796435
2-Benzylsulfonyl-2-azaspiro[4.5]decane
CID 75373982
(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane
CID 100713448
5-Fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 136546224
(3R)-3-(2,5-difluorophenyl)-1-ethylsulfonylpiperidine
CID 164633736

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile (CID 136582404) is (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile is N#C[C@@H]1CN(S(=O)(=O)CC2CCCCC2(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile?
The InChIKey is RTGKFEXPPCNRHB-SKQWJGTPSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c19-18(20)9-5-4-8-16(18)13-25(23,24)22-11-15(10-21)17(12-22)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-9,11-13H2/t15-,16?,17+/m1/s1.
What are the key properties of (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile?
(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile has a molecular weight of 368.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 136582404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).