6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one

C28H26F3N3O — CID 171566060

IUPAC6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one
SMILESCC(C)N1CCN(c2ccc(-c3ccc4[nH]c(=O)c(-c5cc(F)c(F)cc5F)cc4c3)cc2)CC1
InChIInChI=1S/C28H26F3N3O/c1-17(2)33-9-11-34(12-10-33)21-6-3-18(4-7-21)19-5-8-27-20(13-19)14-23(28(35)32-27)22-15-25(30)26(31)16-24(22)29/h3-8,13-17H,9-12H2,1-2H3,(H,32,35)
InChIKeyKIBICFULZMJAAN-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.81
Rot. Bonds4

About 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one

6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one (PubChem CID 171566060) has the molecular formula C28H26F3N3O and a molecular weight of 477.53 g/mol. Its IUPAC name is 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one
PubChem CID171566060
Molecular FormulaC28H26F3N3O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one
SMILESCC(C)N1CCN(c2ccc(-c3ccc4[nH]c(=O)c(-c5cc(F)c(F)cc5F)cc4c3)cc2)CC1
InChIInChI=1S/C28H26F3N3O/c1-17(2)33-9-11-34(12-10-33)21-6-3-18(4-7-21)19-5-8-27-20(13-19)14-23(28(35)32-27)22-15-25(30)26(31)16-24(22)29/h3-8,13-17H,9-12H2,1-2H3,(H,32,35)
InChIKeyKIBICFULZMJAAN-UHFFFAOYSA-N
XLogP5.81
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one?
The IUPAC name of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one (CID 171566060) is 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one is CC(C)N1CCN(c2ccc(-c3ccc4[nH]c(=O)c(-c5cc(F)c(F)cc5F)cc4c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one?
The InChIKey is KIBICFULZMJAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O/c1-17(2)33-9-11-34(12-10-33)21-6-3-18(4-7-21)19-5-8-27-20(13-19)14-23(28(35)32-27)22-15-25(30)26(31)16-24(22)29/h3-8,13-17H,9-12H2,1-2H3,(H,32,35).
What are the key properties of 6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one?
6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one has a molecular weight of 477.53 g/mol, XLogP of 5.81, 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-(2,4,5-trifluorophenyl)-1H-quinolin-2-one is sourced from PubChem (CID 171566060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).