trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide

C21H20F3N3OS — CID 23648450

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1cnccc1-c1ccc(SCF)cc1
InChIInChI=1S/C21H20F3N3OS/c22-13-29-15-3-1-14(2-4-15)16-6-9-26-12-19(16)17-5-7-21(23,24)11-18(17)20(28)27-10-8-25/h1-4,6,9,12,17-18H,5,7,10-11,13H2,(H,27,28)/t17-,18-/m1/s1
InChIKeyGJOBCXRHMCXBRY-QZTJIDSGSA-N
MW419.47 g/mol
LogP4.93
Rot. Bonds6

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 23648450) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide
PubChem CID23648450
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1cnccc1-c1ccc(SCF)cc1
InChIInChI=1S/C21H20F3N3OS/c22-13-29-15-3-1-14(2-4-15)16-6-9-26-12-19(16)17-5-7-21(23,24)11-18(17)20(28)27-10-8-25/h1-4,6,9,12,17-18H,5,7,10-11,13H2,(H,27,28)/t17-,18-/m1/s1
InChIKeyGJOBCXRHMCXBRY-QZTJIDSGSA-N
XLogP4.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]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 trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide (CID 23648450) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1cnccc1-c1ccc(SCF)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is GJOBCXRHMCXBRY-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c22-13-29-15-3-1-14(2-4-15)16-6-9-26-12-19(16)17-5-7-21(23,24)11-18(17)20(28)27-10-8-25/h1-4,6,9,12,17-18H,5,7,10-11,13H2,(H,27,28)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 4.93, 6 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-[4-[4-(fluoromethylsulfanyl)phenyl]-3-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23648450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).