6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide

C22H23ClF2N2O2 — CID 118569626

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide
SMILESO=C1CCC(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C22H23ClF2N2O2/c23-17-4-6-19-16(3-5-18(27-19)14-1-2-15(28)11-14)20(17)21(29)26-12-13-7-9-22(24,25)10-8-13/h3-6,13-14H,1-2,7-12H2,(H,26,29)
InChIKeyMJYZLNZIWTZNKG-UHFFFAOYSA-N
MW420.89 g/mol
LogP5.28
Rot. Bonds4

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide (PubChem CID 118569626) has the molecular formula C22H23ClF2N2O2 and a molecular weight of 420.89 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide
PubChem CID118569626
Molecular FormulaC22H23ClF2N2O2
Molecular Weight420.89 g/mol
Exact Mass420.14
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide
SMILESO=C1CCC(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C22H23ClF2N2O2/c23-17-4-6-19-16(3-5-18(27-19)14-1-2-15(28)11-14)20(17)21(29)26-12-13-7-9-22(24,25)10-8-13/h3-6,13-14H,1-2,7-12H2,(H,26,29)
InChIKeyMJYZLNZIWTZNKG-UHFFFAOYSA-N
XLogP5.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one
CID 149468239
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566547
2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 70283788
2-(2H-azet-1-yl)-6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
CID 141107223
6-chloro-N-(cyclohexylmethyl)-2-[3-(2H-tetrazol-5-yl)azetidin-1-yl]quinoline-5-carboxamide
CID 11750655
6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566652
3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
CID 138992310
6-chloro-2-(oxan-4-yl)quinoline-5-carboxylic acid
CID 118556049
6-chloro-2-(3-hydroxycyclopentyl)quinoline-5-carboxylic acid
CID 118556050
6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
CID 144973429
ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
CID 68809358
6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
CID 68809668

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide (CID 118569626) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide is O=C1CCC(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide?
The InChIKey is MJYZLNZIWTZNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O2/c23-17-4-6-19-16(3-5-18(27-19)14-1-2-15(28)11-14)20(17)21(29)26-12-13-7-9-22(24,25)10-8-13/h3-6,13-14H,1-2,7-12H2,(H,26,29).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide has a molecular weight of 420.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide is sourced from PubChem (CID 118569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).