2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

C30H27F3N3O2+ — CID 4749789

IUPAC2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)cc[nH+]2)C(c2ccccc2C(F)(F)F)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C30H26F3N3O2/c1-17-12-13-34-25(14-17)36-29(38)26-18(2)35-23-15-20(19-8-4-3-5-9-19)16-24(37)28(23)27(26)21-10-6-7-11-22(21)30(31,32)33/h3-15,20,27-28,35H,16H2,1-2H3,(H,34,36,38)/p+1
InChIKeyNKCDAWNFUCLIBQ-UHFFFAOYSA-O
MW518.56 g/mol
LogP5.68
Rot. Bonds4

About 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4749789) has the molecular formula C30H27F3N3O2+ and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID4749789
Molecular FormulaC30H27F3N3O2+
Molecular Weight518.56 g/mol
Exact Mass518.20
IUPAC Name2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)cc[nH+]2)C(c2ccccc2C(F)(F)F)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C30H26F3N3O2/c1-17-12-13-34-25(14-17)36-29(38)26-18(2)35-23-15-20(19-8-4-3-5-9-19)16-24(37)28(23)27(26)21-10-6-7-11-22(21)30(31,32)33/h3-15,20,27-28,35H,16H2,1-2H3,(H,34,36,38)/p+1
InChIKeyNKCDAWNFUCLIBQ-UHFFFAOYSA-O
XLogP5.68
TPSA72.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
4-(1,5-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-2-pyridinyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749531
4-(2,3-dichlorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749035
N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4748751
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4138377
(4R)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8651591
methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3652177
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4083485
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4749789) is 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C)cc[nH+]2)C(c2ccccc2C(F)(F)F)C2C(=O)CC(c3ccccc3)C=C2N1.
What is the InChIKey of 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is NKCDAWNFUCLIBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26F3N3O2/c1-17-12-13-34-25(14-17)36-29(38)26-18(2)35-23-15-20(19-8-4-3-5-9-19)16-24(37)28(23)27(26)21-10-6-7-11-22(21)30(31,32)33/h3-15,20,27-28,35H,16H2,1-2H3,(H,34,36,38)/p+1.
What are the key properties of 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4749789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).