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

C26H25F3N2O2 — CID 158793487

IUPAC1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(C)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C26H25F3N2O2/c1-16-7-6-8-19(13-16)20-11-12-24-21(15-20)23(14-17(2)31(24)18(3)32)30-22-9-4-5-10-25(22)33-26(27,28)29/h4-13,15,17,23,30H,14H2,1-3H3/t17-,23+/m0/s1
InChIKeyPJNGQQQIRADYLC-GAJHUEQPSA-N
MW454.49 g/mol
LogP6.86
Rot. Bonds4

About 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-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 (PubChem CID 158793487) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID158793487
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(C)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C26H25F3N2O2/c1-16-7-6-8-19(13-16)20-11-12-24-21(15-20)23(14-17(2)31(24)18(3)32)30-22-9-4-5-10-25(22)33-26(27,28)29/h4-13,15,17,23,30H,14H2,1-3H3/t17-,23+/m0/s1
InChIKeyPJNGQQQIRADYLC-GAJHUEQPSA-N
XLogP6.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 158793487) is 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)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-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(C)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is PJNGQQQIRADYLC-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-16-7-6-8-19(13-16)20-11-12-24-21(15-20)23(14-17(2)31(24)18(3)32)30-22-9-4-5-10-25(22)33-26(27,28)29/h4-13,15,17,23,30H,14H2,1-3H3/t17-,23+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-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 has a molecular weight of 454.49 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-methyl-6-(3-methylphenyl)-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 158793487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).