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

C21H19F3N2O — CID 11667874

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C21H19F3N2O/c22-15-7-5-14(6-8-15)16-3-1-2-4-17(16)18-9-10-21(23,24)13-19(18)20(27)26-12-11-25/h1-8,18-19H,9-10,12-13H2,(H,26,27)/t18-,19+/m0/s1
InChIKeyZVLQAJSIMPOGGG-RBUKOAKNSA-N
MW372.39 g/mol
LogP4.65
Rot. Bonds4

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

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 11667874) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide
PubChem CID11667874
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C21H19F3N2O/c22-15-7-5-14(6-8-15)16-3-1-2-4-17(16)18-9-10-21(23,24)13-19(18)20(27)26-12-11-25/h1-8,18-19H,9-10,12-13H2,(H,26,27)/t18-,19+/m0/s1
InChIKeyZVLQAJSIMPOGGG-RBUKOAKNSA-N
XLogP4.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide (CID 11667874) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1-c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is ZVLQAJSIMPOGGG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-15-7-5-14(6-8-15)16-3-1-2-4-17(16)18-9-10-21(23,24)13-19(18)20(27)26-12-11-25/h1-8,18-19H,9-10,12-13H2,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 372.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).