trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide

C21H21F2N3O2S — CID 23644743

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2c[n+]([O-])ccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-29-15-4-2-14(3-5-15)19-13-26(28)11-7-17(19)16-6-8-21(22,23)12-18(16)20(27)25-10-9-24/h2-5,7,11,13,16,18H,6,8,10,12H2,1H3,(H,25,27)/t16-,18+/m0/s1
InChIKeyVCBDFTWLPGEPSD-FUHWJXTLSA-N
MW417.48 g/mol
LogP3.87
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide (PubChem CID 23644743) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide
PubChem CID23644743
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2c[n+]([O-])ccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-29-15-4-2-14(3-5-15)19-13-26(28)11-7-17(19)16-6-8-21(22,23)12-18(16)20(27)25-10-9-24/h2-5,7,11,13,16,18H,6,8,10,12H2,1H3,(H,25,27)/t16-,18+/m0/s1
InChIKeyVCBDFTWLPGEPSD-FUHWJXTLSA-N
XLogP3.87
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{3-[4-(methylsulfanyl)phenyl]pyridin-4-yl}cyclohexane-1-carboxamide
CID 23648451
(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(methylsulfanyl)phenyl]pyridin-3-yl}cyclohexane-1-carboxamide
CID 23648452
(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-(4-{4-[(fluoromethyl)sulfanyl]phenyl}pyridin-3-yl)cyclohexane-1-carboxamide
CID 23648450
N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide
CID 44440443
N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)-3-pyridinyl]cyclohexane-1-carboxamide
CID 44440444
(2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42635483
N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide
CID 44440441
N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide
CID 44440447
2-{[Phenyl({[3-(trifluoromethyl)phenyl]carbamoyl})methyl]sulfanyl}pyridin-1-ium-1-olate
CID 3533527
N-hydroxy-4-[[[(E)-3-(4-methylsulfanylphenyl)-2-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
CID 25265749
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 118218840
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 118218895

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide (CID 23644743) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide is CSc1ccc(-c2c[n+]([O-])ccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide?
The InChIKey is VCBDFTWLPGEPSD-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-29-15-4-2-14(3-5-15)19-13-26(28)11-7-17(19)16-6-8-21(22,23)12-18(16)20(27)25-10-9-24/h2-5,7,11,13,16,18H,6,8,10,12H2,1H3,(H,25,27)/t16-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-1-oxidopyridin-1-ium-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).