6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide

C22H18BrCl2F2N3O — CID 174989571

IUPAC6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide
SMILESCc1c(N2CCCC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2F2N3O/c1-12-19(21(31)29-18-6-4-14(24)10-16(18)25)15-9-13(23)3-5-17(15)28-20(12)30-8-2-7-22(26,27)11-30/h3-6,9-10H,2,7-8,11H2,1H3,(H,29,31)
InChIKeyCKBJQJULHRNCMW-UHFFFAOYSA-N
MW529.21 g/mol
LogP7.10
Rot. Bonds3

About 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide

6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide (PubChem CID 174989571) has the molecular formula C22H18BrCl2F2N3O and a molecular weight of 529.21 g/mol. Its IUPAC name is 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide
PubChem CID174989571
Molecular FormulaC22H18BrCl2F2N3O
Molecular Weight529.21 g/mol
Exact Mass527.00
IUPAC Name6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide
SMILESCc1c(N2CCCC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2F2N3O/c1-12-19(21(31)29-18-6-4-14(24)10-16(18)25)15-9-13(23)3-5-17(15)28-20(12)30-8-2-7-22(26,27)11-30/h3-6,9-10H,2,7-8,11H2,1H3,(H,29,31)
InChIKeyCKBJQJULHRNCMW-UHFFFAOYSA-N
XLogP7.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.21
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-dichlorophenyl)pentanoic acid
CID 162678021
6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide
CID 175333756
(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid
CID 162677947
6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 163774945
6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 142451479
(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162677991
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid
CID 142451423
1-(5-chloro-2-methylphenyl)-3,3-difluoropiperidine
CID 117007699

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide (CID 174989571) is 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide is Cc1c(N2CCCC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide?
The InChIKey is CKBJQJULHRNCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2F2N3O/c1-12-19(21(31)29-18-6-4-14(24)10-16(18)25)15-9-13(23)3-5-17(15)28-20(12)30-8-2-7-22(26,27)11-30/h3-6,9-10H,2,7-8,11H2,1H3,(H,29,31).
What are the key properties of 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide?
6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide has a molecular weight of 529.21 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 174989571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).