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

C29H23F3N4O3 — CID 59833904

IUPACN-[3-[7-(furan-2-ylmethylamino)-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(NCc3ccco3)cc2n(C)c1=O
InChIInChI=1S/C29H23F3N4O3/c1-17-8-9-21(35-27(37)18-5-3-6-20(11-18)29(30,31)32)13-23(17)24-12-19-15-33-26(14-25(19)36(2)28(24)38)34-16-22-7-4-10-39-22/h3-15H,16H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyNBXVVJUBPAOAIU-UHFFFAOYSA-N
MW532.52 g/mol
LogP6.39
Rot. Bonds6

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

N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833904) has the molecular formula C29H23F3N4O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59833904
Molecular FormulaC29H23F3N4O3
Molecular Weight532.52 g/mol
Exact Mass532.17
IUPAC NameN-[3-[7-(furan-2-ylmethylamino)-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(NCc3ccco3)cc2n(C)c1=O
InChIInChI=1S/C29H23F3N4O3/c1-17-8-9-21(35-27(37)18-5-3-6-20(11-18)29(30,31)32)13-23(17)24-12-19-15-33-26(14-25(19)36(2)28(24)38)34-16-22-7-4-10-39-22/h3-15H,16H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyNBXVVJUBPAOAIU-UHFFFAOYSA-N
XLogP6.39
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 59833904) is N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(furan-2-ylmethylamino)-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(NCc3ccco3)cc2n(C)c1=O.
What is the InChIKey of N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NBXVVJUBPAOAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3/c1-17-8-9-21(35-27(37)18-5-3-6-20(11-18)29(30,31)32)13-23(17)24-12-19-15-33-26(14-25(19)36(2)28(24)38)34-16-22-7-4-10-39-22/h3-15H,16H2,1-2H3,(H,33,34)(H,35,37).
What are the key properties of N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 532.52 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(furan-2-ylmethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).