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

C30H32F3N3O — CID 52933021

IUPAC1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cc2)C[C@H]1C
InChIInChI=1S/C30H32F3N3O/c1-20-18-28(34-25-11-9-24(10-12-25)30(31,32)33)27-19-23(8-15-29(27)36(20)21(2)37)22-6-13-26(14-7-22)35-16-4-3-5-17-35/h6-15,19-20,28,34H,3-5,16-18H2,1-2H3/t20-,28+/m1/s1
InChIKeyIZZSEYCEDFMMHI-NGOKVRLYSA-N
MW507.60 g/mol
LogP7.66
Rot. Bonds4

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

1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 52933021) has the molecular formula C30H32F3N3O and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID52933021
Molecular FormulaC30H32F3N3O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cc2)C[C@H]1C
InChIInChI=1S/C30H32F3N3O/c1-20-18-28(34-25-11-9-24(10-12-25)30(31,32)33)27-19-23(8-15-29(27)36(20)21(2)37)22-6-13-26(14-7-22)35-16-4-3-5-17-35/h6-15,19-20,28,34H,3-5,16-18H2,1-2H3/t20-,28+/m1/s1
InChIKeyIZZSEYCEDFMMHI-NGOKVRLYSA-N
XLogP7.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933252
1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933251
1-[(2R,4S)-4-(3-chloroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933250
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
formic acid;1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932796
1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25254949
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
CID 176970174
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 52933021) is 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cc2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is IZZSEYCEDFMMHI-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H32F3N3O/c1-20-18-28(34-25-11-9-24(10-12-25)30(31,32)33)27-19-23(8-15-29(27)36(20)21(2)37)22-6-13-26(14-7-22)35-16-4-3-5-17-35/h6-15,19-20,28,34H,3-5,16-18H2,1-2H3/t20-,28+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 507.60 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 52933021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).