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

C27H25F2N3OS — CID 91238750

IUPACN-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CC(F)(F)CCC1c1cc(SCc2ccncc2)ccc1-c1ccccc1
InChIInChI=1S/C27H25F2N3OS/c28-27(29)11-8-23(25(17-27)26(33)32-15-12-30)24-16-21(34-18-19-9-13-31-14-10-19)6-7-22(24)20-4-2-1-3-5-20/h1-7,9-10,13-14,16,23,25H,8,11,15,17-18H2,(H,32,33)
InChIKeyRNIGZTFXFQLAPV-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.20
Rot. Bonds7

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

N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 91238750) 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-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide
PubChem CID91238750
Molecular FormulaC27H25F2N3OS
Molecular Weight477.58 g/mol
Exact Mass477.17
IUPAC NameN-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CC(F)(F)CCC1c1cc(SCc2ccncc2)ccc1-c1ccccc1
InChIInChI=1S/C27H25F2N3OS/c28-27(29)11-8-23(25(17-27)26(33)32-15-12-30)24-16-21(34-18-19-9-13-31-14-10-19)6-7-22(24)20-4-2-1-3-5-20/h1-7,9-10,13-14,16,23,25H,8,11,15,17-18H2,(H,32,33)
InChIKeyRNIGZTFXFQLAPV-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide (CID 91238750) is N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CC(F)(F)CCC1c1cc(SCc2ccncc2)ccc1-c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is RNIGZTFXFQLAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3OS/c28-27(29)11-8-23(25(17-27)26(33)32-15-12-30)24-16-21(34-18-19-9-13-31-14-10-19)6-7-22(24)20-4-2-1-3-5-20/h1-7,9-10,13-14,16,23,25H,8,11,15,17-18H2,(H,32,33).
What are the key properties of N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)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-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 91238750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).