N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H23ClF3N3O2 — CID 163530208

IUPACN-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2c(n(-c3ccccc3)c1=O)CC(Cl)NC2
InChIInChI=1S/C29H23ClF3N3O2/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/h2-14,26,34H,15-16H2,1H3,(H,35,37)
InChIKeyDSILEYKCPQUVPX-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.29
Rot. Bonds4

About N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 163530208) has the molecular formula C29H23ClF3N3O2 and a molecular weight of 537.97 g/mol. Its IUPAC name is N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID163530208
Molecular FormulaC29H23ClF3N3O2
Molecular Weight537.97 g/mol
Exact Mass537.14
IUPAC NameN-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2c(n(-c3ccccc3)c1=O)CC(Cl)NC2
InChIInChI=1S/C29H23ClF3N3O2/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/h2-14,26,34H,15-16H2,1H3,(H,35,37)
InChIKeyDSILEYKCPQUVPX-UHFFFAOYSA-N
XLogP6.29
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 9865843
CID 9865843
CID 10216071
CID 10216071
CID 44235889
CID 44235889
CID 156907158
CID 156907158
CID 39994248
CID 39994248
CID 145964991
CID 145964991
CID 145965438
CID 145965438
CID 145969836
CID 145969836
CID 145971330
CID 145971330
CID 168287836
CID 168287836
CID 168290241
CID 168290241
CID 168290398
CID 168290398

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 163530208) is N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2c(n(-c3ccccc3)c1=O)CC(Cl)NC2.
What is the InChIKey of N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DSILEYKCPQUVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O2/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/h2-14,26,34H,15-16H2,1H3,(H,35,37).
What are the key properties of N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(7-chloro-2-oxo-1-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 537.97 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 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-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 163530208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).