3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide

C29H22F3N5O2 — CID 118567515

About 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 118567515) has the molecular formula C29H22F3N5O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 118567515
• Molecular Formula: C29H22F3N5O2
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.17
• IUPAC Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(/C=C/c4cnc5[nH]c(=O)ccc5c4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H22F3N5O2/c1-17-3-7-24(11-20(17)5-4-19-9-21-6-8-26(38)36-27(21)33-14-19)35-28(39)22-10-23(29(30,31)32)13-25(12-22)37-15-18(2)34-16-37/h3-16H,1-2H3,(H,35,39)(H,33,36,38)/b5-4+
• InChIKey: FYIFLIGOOBKDEU-SNAWJCMRSA-N
• XLogP: 6.17
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide (CID 118567515) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(/C=C/c4cnc5[nH]c(=O)ccc5c4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is FYIFLIGOOBKDEU-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H22F3N5O2/c1-17-3-7-24(11-20(17)5-4-19-9-21-6-8-26(38)36-27(21)33-14-19)35-28(39)22-10-23(29(30,31)32)13-25(12-22)37-15-18(2)34-16-37/h3-16H,1-2H3,(H,35,39)(H,33,36,38)/b5-4+.

What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide?

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 529.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118567515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).