N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid

C23H16ClF5N4O4 — CID 42638118

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15ClF2N4O2.C2HF3O2/c1-27-11-25-9-17(27)21(30)28(14-4-2-3-13(22)8-14)10-12-7-18(29)26-20-15(12)5-6-16(23)19(20)24;3-2(4,5)1(6)7/h2-9,11H,10H2,1H3,(H,26,29);(H,6,7)
InChIKeyZGMAXLNYULSJRV-UHFFFAOYSA-N
MW542.85 g/mol
LogP4.67
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 42638118) has the molecular formula C23H16ClF5N4O4 and a molecular weight of 542.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID42638118
Molecular FormulaC23H16ClF5N4O4
Molecular Weight542.85 g/mol
Exact Mass542.08
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15ClF2N4O2.C2HF3O2/c1-27-11-25-9-17(27)21(30)28(14-4-2-3-13(22)8-14)10-12-7-18(29)26-20-15(12)5-6-16(23)19(20)24;3-2(4,5)1(6)7/h2-9,11H,10H2,1H3,(H,26,29);(H,6,7)
InChIKeyZGMAXLNYULSJRV-UHFFFAOYSA-N
XLogP4.67
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.85
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 59740709
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 59740739
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]pyrazine-2-carboxamide
CID 59740752
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-oxazole-5-carboxamide
CID 71012150
4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
CID 68891328
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 59740803
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide
CID 59740729
4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
CID 71024989
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]cyclopropanecarboxamide
CID 59740726
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,3-dimethyl-1,2-dihydroimidazole-5-sulfonamide
CID 24783150
4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
CID 25181487
N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide
CID 90746942

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 42638118) is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZGMAXLNYULSJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2.C2HF3O2/c1-27-11-25-9-17(27)21(30)28(14-4-2-3-13(22)8-14)10-12-7-18(29)26-20-15(12)5-6-16(23)19(20)24;3-2(4,5)1(6)7/h2-9,11H,10H2,1H3,(H,26,29);(H,6,7).
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.85 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42638118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).