N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C31H23F3N4O4 — CID 59833929

IUPACN-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Nc3ccc4c(c3)OCO4)cc2n(C)c1=O
InChIInChI=1S/C31H23F3N4O4/c1-17-6-7-21(37-29(39)18-4-3-5-20(10-18)31(32,33)34)12-23(17)24-11-19-15-35-28(14-25(19)38(2)30(24)40)36-22-8-9-26-27(13-22)42-16-41-26/h3-15H,16H2,1-2H3,(H,35,36)(H,37,39)
InChIKeyCKYVANNTIWIXFM-UHFFFAOYSA-N
MW572.54 g/mol
LogP6.65
Rot. Bonds5

About N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833929) has the molecular formula C31H23F3N4O4 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59833929
Molecular FormulaC31H23F3N4O4
Molecular Weight572.54 g/mol
Exact Mass572.17
IUPAC NameN-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Nc3ccc4c(c3)OCO4)cc2n(C)c1=O
InChIInChI=1S/C31H23F3N4O4/c1-17-6-7-21(37-29(39)18-4-3-5-20(10-18)31(32,33)34)12-23(17)24-11-19-15-35-28(14-25(19)38(2)30(24)40)36-22-8-9-26-27(13-22)42-16-41-26/h3-15H,16H2,1-2H3,(H,35,36)(H,37,39)
InChIKeyCKYVANNTIWIXFM-UHFFFAOYSA-N
XLogP6.65
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 59833929) is N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Nc3ccc4c(c3)OCO4)cc2n(C)c1=O.
What is the InChIKey of N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CKYVANNTIWIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O4/c1-17-6-7-21(37-29(39)18-4-3-5-20(10-18)31(32,33)34)12-23(17)24-11-19-15-35-28(14-25(19)38(2)30(24)40)36-22-8-9-26-27(13-22)42-16-41-26/h3-15H,16H2,1-2H3,(H,35,36)(H,37,39).
What are the key properties of N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 572.54 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).