N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide

C27H25F2N3OS — CID 11179049

IUPACN-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CC(F)(F)CCC1c1ccccc1-c1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C27H25F2N3OS/c28-27(29)13-12-24(25(17-27)26(33)32-16-14-30)23-7-2-1-6-22(23)19-8-10-21(11-9-19)34-18-20-5-3-4-15-31-20/h1-11,15,24-25H,12-13,16-18H2,(H,32,33)
InChIKeyNZSYSGXZZVLJTR-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.20
Rot. Bonds7

About N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide

N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 11179049) has the molecular formula C27H25F2N3OS and a molecular weight of 477.58 g/mol. Its IUPAC name is N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide
PubChem CID11179049
Molecular FormulaC27H25F2N3OS
Molecular Weight477.58 g/mol
Exact Mass477.17
IUPAC NameN-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CC(F)(F)CCC1c1ccccc1-c1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C27H25F2N3OS/c28-27(29)13-12-24(25(17-27)26(33)32-16-14-30)23-7-2-1-6-22(23)19-8-10-21(11-9-19)34-18-20-5-3-4-15-31-20/h1-11,15,24-25H,12-13,16-18H2,(H,32,33)
InChIKeyNZSYSGXZZVLJTR-UHFFFAOYSA-N
XLogP6.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide
CID 58925006
(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide
CID 87877482
(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide
CID 87236089
N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
CID 11256613
N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
CID 11473943
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
(1R)-N-(cyanomethyl)-2-[2-(2-ethoxyphenyl)phenyl]cyclohexane-1-carboxamide
CID 87877733
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
5,5-dimethyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 122582438
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
N-(cyanomethyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 28583464
1-cyano-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 80599426

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide (CID 11179049) is N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CC(F)(F)CCC1c1ccccc1-c1ccc(SCc2ccccn2)cc1.
What is the InChIKey of N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is NZSYSGXZZVLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3OS/c28-27(29)13-12-24(25(17-27)26(33)32-16-14-30)23-7-2-1-6-22(23)19-8-10-21(11-9-19)34-18-20-5-3-4-15-31-20/h1-11,15,24-25H,12-13,16-18H2,(H,32,33).
What are the key properties of N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11179049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).