6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide

C21H19ClF2N2O3 — CID 43036888

IUPAC6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)ccc1OC(F)F
InChIInChI=1S/C21H19ClF2N2O3/c1-12-16(10-14-9-15(22)5-6-17(14)25-12)20(27)26(2)11-13-4-7-18(29-21(23)24)19(8-13)28-3/h4-10,21H,11H2,1-3H3
InChIKeyYSZKELZMNSJRGQ-UHFFFAOYSA-N
MW420.84 g/mol
LogP5.08
Rot. Bonds6

About 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide

6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide (PubChem CID 43036888) has the molecular formula C21H19ClF2N2O3 and a molecular weight of 420.84 g/mol. Its IUPAC name is 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
PubChem CID43036888
Molecular FormulaC21H19ClF2N2O3
Molecular Weight420.84 g/mol
Exact Mass420.11
IUPAC Name6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)ccc1OC(F)F
InChIInChI=1S/C21H19ClF2N2O3/c1-12-16(10-14-9-15(22)5-6-17(14)25-12)20(27)26(2)11-13-4-7-18(29-21(23)24)19(8-13)28-3/h4-10,21H,11H2,1-3H3
InChIKeyYSZKELZMNSJRGQ-UHFFFAOYSA-N
XLogP5.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 36933832
6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide
CID 41377691
N-[(4-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 55328783
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-methylquinoline-3-carboxamide
CID 55474879
6-chloro-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,2-dimethylquinoline-3-carboxamide
CID 55474720
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 84600803
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809759
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(difluoromethylsulfanyl)-N-methylpyridine-3-carboxamide
CID 55380693
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(difluoromethoxy)-N-methylbenzamide
CID 55416097
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,4-dimethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55818369
6-methoxy-N,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide
CID 36917170

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide?
The IUPAC name of 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide (CID 43036888) is 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide is COc1cc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)ccc1OC(F)F.
What is the InChIKey of 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide?
The InChIKey is YSZKELZMNSJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3/c1-12-16(10-14-9-15(22)5-6-17(14)25-12)20(27)26(2)11-13-4-7-18(29-21(23)24)19(8-13)28-3/h4-10,21H,11H2,1-3H3.
What are the key properties of 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide?
6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide has a molecular weight of 420.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 43036888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).