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

C30H32F3N3O2 — CID 135141799

IUPAC1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(NC4CCCC4)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C30H32F3N3O2/c1-19-16-27(35-26-12-5-6-13-29(26)38-30(31,32)33)25-18-22(14-15-28(25)36(19)20(2)37)21-8-7-11-24(17-21)34-23-9-3-4-10-23/h5-8,11-15,17-19,23,27,34-35H,3-4,9-10,16H2,1-2H3/t19-,27+/m0/s1
InChIKeyYBJRIPTZHSPZIB-UZTOHYMASA-N
MW523.60 g/mol
LogP7.91
Rot. Bonds6

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

1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141799) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID135141799
Molecular FormulaC30H32F3N3O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(NC4CCCC4)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C30H32F3N3O2/c1-19-16-27(35-26-12-5-6-13-29(26)38-30(31,32)33)25-18-22(14-15-28(25)36(19)20(2)37)21-8-7-11-24(17-21)34-23-9-3-4-10-23/h5-8,11-15,17-19,23,27,34-35H,3-4,9-10,16H2,1-2H3/t19-,27+/m0/s1
InChIKeyYBJRIPTZHSPZIB-UZTOHYMASA-N
XLogP7.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141799) is 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(NC4CCCC4)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YBJRIPTZHSPZIB-UZTOHYMASA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-19-16-27(35-26-12-5-6-13-29(26)38-30(31,32)33)25-18-22(14-15-28(25)36(19)20(2)37)21-8-7-11-24(17-21)34-23-9-3-4-10-23/h5-8,11-15,17-19,23,27,34-35H,3-4,9-10,16H2,1-2H3/t19-,27+/m0/s1.
What are the key properties of 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 523.60 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).