6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one

C29H19Cl2F3N2O — CID 118329978

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one
SMILESO=c1cc(Nc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C29H19Cl2F3N2O/c30-21-9-4-17(5-10-21)28(18-6-11-22(31)12-7-18)19-8-13-25-24(14-19)26(16-27(37)36-25)35-23-3-1-2-20(15-23)29(32,33)34/h1-16,28H,(H2,35,36,37)
InChIKeyNIJKIUUJXYMQLS-UHFFFAOYSA-N
MW539.38 g/mol
LogP8.78
Rot. Bonds5

About 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one

6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one (PubChem CID 118329978) has the molecular formula C29H19Cl2F3N2O and a molecular weight of 539.38 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one
PubChem CID118329978
Molecular FormulaC29H19Cl2F3N2O
Molecular Weight539.38 g/mol
Exact Mass538.08
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one
SMILESO=c1cc(Nc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C29H19Cl2F3N2O/c30-21-9-4-17(5-10-21)28(18-6-11-22(31)12-7-18)19-8-13-25-24(14-19)26(16-27(37)36-25)35-23-3-1-2-20(15-23)29(32,33)34/h1-16,28H,(H2,35,36,37)
InChIKeyNIJKIUUJXYMQLS-UHFFFAOYSA-N
XLogP8.78
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.38
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]benzamide
CID 118323947
6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one
CID 123443564
6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one
CID 118329982
4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one
CID 118324109
6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
CID 86342396
sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
CID 23680234
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393
4-hydroxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one
CID 157261147
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 142344717
4-amino-2-(3,4-dichlorophenyl)-N-[3-[3-(trifluoromethyl)anilino]-1H-indazol-5-yl]butanamide
CID 23570859
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one (CID 118329978) is 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one is O=c1cc(Nc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one?
The InChIKey is NIJKIUUJXYMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2F3N2O/c30-21-9-4-17(5-10-21)28(18-6-11-22(31)12-7-18)19-8-13-25-24(14-19)26(16-27(37)36-25)35-23-3-1-2-20(15-23)29(32,33)34/h1-16,28H,(H2,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one?
6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one has a molecular weight of 539.38 g/mol, XLogP of 8.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one is sourced from PubChem (CID 118329978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).