N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide

C30H24F6N2O5 — CID 3956045

About N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide

N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 3956045) has the molecular formula C30H24F6N2O5 and a molecular weight of 606.52 g/mol. Its IUPAC name is N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 3956045
• Molecular Formula: C30H24F6N2O5
• Molecular Weight: 606.52 g/mol
• Exact Mass: 606.16
• IUPAC Name: N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cccc(CN2C(=O)C(NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)c1OC
• InChI: InChI=1S/C30H24F6N2O5/c1-17-23(24(39)18-9-5-4-6-10-18)28(30(34,35)36,37-26(40)19-11-7-13-21(15-19)29(31,32)33)27(41)38(17)16-20-12-8-14-22(42-2)25(20)43-3/h4-15H,16H2,1-3H3,(H,37,40)
• InChIKey: MABYUOKPDFBOJE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide (CID 3956045) is N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide is COc1cccc(CN2C(=O)C(NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)c1OC.

What is the InChIKey of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is MABYUOKPDFBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N2O5/c1-17-23(24(39)18-9-5-4-6-10-18)28(30(34,35)36,37-26(40)19-11-7-13-21(15-19)29(31,32)33)27(41)38(17)16-20-12-8-14-22(42-2)25(20)43-3/h4-15H,16H2,1-3H3,(H,37,40).

What are the key properties of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?

N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 606.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3956045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).