N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide

C16H17FN2O — CID 79209191

IUPACN-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2C3CCCCC32)c(F)c1
InChIInChI=1S/C16H17FN2O/c17-14-7-10(8-18)5-6-11(14)9-19-16(20)15-12-3-1-2-4-13(12)15/h5-7,12-13,15H,1-4,9H2,(H,19,20)
InChIKeyZXOSVDXRKPGSTP-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.75
Rot. Bonds3

About N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide

N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 79209191) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID79209191
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2C3CCCCC32)c(F)c1
InChIInChI=1S/C16H17FN2O/c17-14-7-10(8-18)5-6-11(14)9-19-16(20)15-12-3-1-2-4-13(12)15/h5-7,12-13,15H,1-4,9H2,(H,19,20)
InChIKeyZXOSVDXRKPGSTP-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97221555
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344
2,6-dichloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359520
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide
CID 97260116
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 79209191) is N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide is N#Cc1ccc(CNC(=O)C2C3CCCCC32)c(F)c1.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is ZXOSVDXRKPGSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c17-14-7-10(8-18)5-6-11(14)9-19-16(20)15-12-3-1-2-4-13(12)15/h5-7,12-13,15H,1-4,9H2,(H,19,20).
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide?
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 272.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 79209191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).