N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide

C25H25F3N2O — CID 58636635

IUPACN-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide
SMILESCc1c(-c2cc(F)cc(F)c2)nc2ccc(F)cc2c1C(=O)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C25H25F3N2O/c1-14-23(25(31)29-15(2)16-6-4-3-5-7-16)21-13-18(26)8-9-22(21)30-24(14)17-10-19(27)12-20(28)11-17/h8-13,15-16H,3-7H2,1-2H3,(H,29,31)/t15-/m0/s1
InChIKeyLCTFDCUAHCSPJF-HNNXBMFYSA-N
MW426.48 g/mol
LogP6.33
Rot. Bonds4

About N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide (PubChem CID 58636635) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide
PubChem CID58636635
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide
SMILESCc1c(-c2cc(F)cc(F)c2)nc2ccc(F)cc2c1C(=O)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C25H25F3N2O/c1-14-23(25(31)29-15(2)16-6-4-3-5-7-16)21-13-18(26)8-9-22(21)30-24(14)17-10-19(27)12-20(28)11-17/h8-13,15-16H,3-7H2,1-2H3,(H,29,31)/t15-/m0/s1
InChIKeyLCTFDCUAHCSPJF-HNNXBMFYSA-N
XLogP6.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide (CID 58636635) is N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide is Cc1c(-c2cc(F)cc(F)c2)nc2ccc(F)cc2c1C(=O)N[C@@H](C)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide?
The InChIKey is LCTFDCUAHCSPJF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-14-23(25(31)29-15(2)16-6-4-3-5-7-16)21-13-18(26)8-9-22(21)30-24(14)17-10-19(27)12-20(28)11-17/h8-13,15-16H,3-7H2,1-2H3,(H,29,31)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 58636635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).