1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H25F3N2O — CID 158004938

IUPAC1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(C)c3)cc2[C@H](Nc2ccccc2C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C26H25F3N2O/c1-16-7-6-8-19(13-16)20-11-12-25-21(15-20)24(14-17(2)31(25)18(3)32)30-23-10-5-4-9-22(23)26(27,28)29/h4-13,15,17,24,30H,14H2,1-3H3/t17-,24+/m0/s1
InChIKeyOYSZCUQRMZUTPA-BXKMTCNYSA-N
MW438.49 g/mol
LogP6.98
Rot. Bonds3

About 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 158004938) has the molecular formula C26H25F3N2O and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID158004938
Molecular FormulaC26H25F3N2O
Molecular Weight438.49 g/mol
Exact Mass438.19
IUPAC Name1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(C)c3)cc2[C@H](Nc2ccccc2C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C26H25F3N2O/c1-16-7-6-8-19(13-16)20-11-12-25-21(15-20)24(14-17(2)31(25)18(3)32)30-23-10-5-4-9-22(23)26(27,28)29/h4-13,15,17,24,30H,14H2,1-3H3/t17-,24+/m0/s1
InChIKeyOYSZCUQRMZUTPA-BXKMTCNYSA-N
XLogP6.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,4R)-4-(cyclopentylamino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 158004937
1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S,4R)-4-(2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 158326968
1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 158848496
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933251
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
1-[2-methyl-4-(2-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 25253600
1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933021
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
1-[4-[[(2S,4R)-1-acetyl-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]ethanone;1-[(2S,4R)-4-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 2-[[(2S,4R)-1-acetyl-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-(pyrimidin-5-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 160534598
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
CID 176970174
N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-3,5-difluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-3-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-(4-ethynyl-3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[4-ethynyl-3-(trifluoromethyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 159304651

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 158004938) is 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(C)c3)cc2[C@H](Nc2ccccc2C(F)(F)F)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is OYSZCUQRMZUTPA-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H25F3N2O/c1-16-7-6-8-19(13-16)20-11-12-25-21(15-20)24(14-17(2)31(25)18(3)32)30-23-10-5-4-9-22(23)26(27,28)29/h4-13,15,17,24,30H,14H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 438.49 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 158004938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).