4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide

C32H27F3N6O2 — CID 20791016

IUPAC4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)c3c(=O)cc(Nc4ccccc4)n(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C32H27F3N6O2/c33-32(34,35)25-20-27(39-16-18-40(19-17-39)31(43)37-23-12-6-2-7-13-23)38-30-29(25)26(42)21-28(36-22-10-4-1-5-11-22)41(30)24-14-8-3-9-15-24/h1-15,20-21,36H,16-19H2,(H,37,43)
InChIKeyMLYJRSNSNKKESF-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.50
Rot. Bonds5

About 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide

4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 20791016) has the molecular formula C32H27F3N6O2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID20791016
Molecular FormulaC32H27F3N6O2
Molecular Weight584.60 g/mol
Exact Mass584.21
IUPAC Name4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)c3c(=O)cc(Nc4ccccc4)n(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C32H27F3N6O2/c33-32(34,35)25-20-27(39-16-18-40(19-17-39)31(43)37-23-12-6-2-7-13-23)38-30-29(25)26(42)21-28(36-22-10-4-1-5-11-22)41(30)24-14-8-3-9-15-24/h1-15,20-21,36H,16-19H2,(H,37,43)
InChIKeyMLYJRSNSNKKESF-UHFFFAOYSA-N
XLogP6.50
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide (CID 20791016) is 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)c3c(=O)cc(Nc4ccccc4)n(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is MLYJRSNSNKKESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O2/c33-32(34,35)25-20-27(39-16-18-40(19-17-39)31(43)37-23-12-6-2-7-13-23)38-30-29(25)26(42)21-28(36-22-10-4-1-5-11-22)41(30)24-14-8-3-9-15-24/h1-15,20-21,36H,16-19H2,(H,37,43).
What are the key properties of 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide?
4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 20791016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).