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

C30H24F6N2O4 — CID 4016072

IUPACN-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CCN2C(=O)C(NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1
InChIInChI=1S/C30H24F6N2O4/c1-18-24(25(39)20-7-4-3-5-8-20)28(30(34,35)36,37-26(40)21-9-6-10-22(17-21)29(31,32)33)27(41)38(18)16-15-19-11-13-23(42-2)14-12-19/h3-14,17H,15-16H2,1-2H3,(H,37,40)
InChIKeyAAPDMURHHZQFAJ-UHFFFAOYSA-N
MW590.52 g/mol
LogP5.99
Rot. Bonds8

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

N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 4016072) has the molecular formula C30H24F6N2O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID4016072
Molecular FormulaC30H24F6N2O4
Molecular Weight590.52 g/mol
Exact Mass590.16
IUPAC NameN-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CCN2C(=O)C(NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1
InChIInChI=1S/C30H24F6N2O4/c1-18-24(25(39)20-7-4-3-5-8-20)28(30(34,35)36,37-26(40)21-9-6-10-22(17-21)29(31,32)33)27(41)38(18)16-15-19-11-13-23(42-2)14-12-19/h3-14,17H,15-16H2,1-2H3,(H,37,40)
InChIKeyAAPDMURHHZQFAJ-UHFFFAOYSA-N
XLogP5.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 98323724
N-[1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(trifluoromethyl)benzamide
CID 4978721
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 3956045
N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
CID 4059007
methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382916
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
CID 4983465
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 4310350
3,4-dimethoxy-N-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2065636
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
CID 2068589

Frequently Asked Questions

What is the IUPAC name of N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide (CID 4016072) is N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide is COc1ccc(CCN2C(=O)C(NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1.
What is the InChIKey of N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AAPDMURHHZQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N2O4/c1-18-24(25(39)20-7-4-3-5-8-20)28(30(34,35)36,37-26(40)21-9-6-10-22(17-21)29(31,32)33)27(41)38(18)16-15-19-11-13-23(42-2)14-12-19/h3-14,17H,15-16H2,1-2H3,(H,37,40).
What are the key properties of N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide?
N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 590.52 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4016072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).