6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one

C29H28F3N3O — CID 171566011

IUPAC6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
SMILESCC(C)N1CCN(c2ccc(-c3ccc4[nH]c(=O)c(-c5cccc(C(F)(F)F)c5)cc4c3)cc2)CC1
InChIInChI=1S/C29H28F3N3O/c1-19(2)34-12-14-35(15-13-34)25-9-6-20(7-10-25)21-8-11-27-23(16-21)18-26(28(36)33-27)22-4-3-5-24(17-22)29(30,31)32/h3-11,16-19H,12-15H2,1-2H3,(H,33,36)
InChIKeyGBEGUTNFVIDTLY-UHFFFAOYSA-N
MW491.56 g/mol
LogP6.41
Rot. Bonds4

About 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one

6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one (PubChem CID 171566011) has the molecular formula C29H28F3N3O and a molecular weight of 491.56 g/mol. Its IUPAC name is 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
PubChem CID171566011
Molecular FormulaC29H28F3N3O
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
SMILESCC(C)N1CCN(c2ccc(-c3ccc4[nH]c(=O)c(-c5cccc(C(F)(F)F)c5)cc4c3)cc2)CC1
InChIInChI=1S/C29H28F3N3O/c1-19(2)34-12-14-35(15-13-34)25-9-6-20(7-10-25)21-8-11-27-23(16-21)18-26(28(36)33-27)22-4-3-5-24(17-22)29(30,31)32/h3-11,16-19H,12-15H2,1-2H3,(H,33,36)
InChIKeyGBEGUTNFVIDTLY-UHFFFAOYSA-N
XLogP6.41
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one
CID 171566060
3-(1-methylindol-3-yl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-quinolin-2-one
CID 171565971
2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylic acid
CID 91900847
3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182438
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
4-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602314
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 155804240
1-phenyl-4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 782196
4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10277567

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?
The IUPAC name of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one (CID 171566011) is 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one is CC(C)N1CCN(c2ccc(-c3ccc4[nH]c(=O)c(-c5cccc(C(F)(F)F)c5)cc4c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?
The InChIKey is GBEGUTNFVIDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O/c1-19(2)34-12-14-35(15-13-34)25-9-6-20(7-10-25)21-8-11-27-23(16-21)18-26(28(36)33-27)22-4-3-5-24(17-22)29(30,31)32/h3-11,16-19H,12-15H2,1-2H3,(H,33,36).
What are the key properties of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?
6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one has a molecular weight of 491.56 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one is sourced from PubChem (CID 171566011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).