N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H19ClF3N3O2 — CID 24956333

IUPACN-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(-c2ccccc2)c1=O
InChIInChI=1S/C29H19ClF3N3O2/c1-17-10-11-21(35-27(37)18-6-5-7-20(12-18)29(31,32)33)14-23(17)24-13-19-16-34-26(30)15-25(19)36(28(24)38)22-8-3-2-4-9-22/h2-16H,1H3,(H,35,37)
InChIKeyBPCBRRWSVHZHFE-UHFFFAOYSA-N
MW533.94 g/mol
LogP7.29
Rot. Bonds4

About N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24956333) has the molecular formula C29H19ClF3N3O2 and a molecular weight of 533.94 g/mol. Its IUPAC name is N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID24956333
Molecular FormulaC29H19ClF3N3O2
Molecular Weight533.94 g/mol
Exact Mass533.11
IUPAC NameN-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(-c2ccccc2)c1=O
InChIInChI=1S/C29H19ClF3N3O2/c1-17-10-11-21(35-27(37)18-6-5-7-20(12-18)29(31,32)33)14-23(17)24-13-19-16-34-26(30)15-25(19)36(28(24)38)22-8-3-2-4-9-22/h2-16H,1H3,(H,35,37)
InChIKeyBPCBRRWSVHZHFE-UHFFFAOYSA-N
XLogP7.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 24956333) is N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(-c2ccccc2)c1=O.
What is the InChIKey of N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BPCBRRWSVHZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N3O2/c1-17-10-11-21(35-27(37)18-6-5-7-20(12-18)29(31,32)33)14-23(17)24-13-19-16-34-26(30)15-25(19)36(28(24)38)22-8-3-2-4-9-22/h2-16H,1H3,(H,35,37).
What are the key properties of N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.94 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24956333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).