N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide

C28H22F4N2O3 — CID 4059007

IUPACN-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
SMILESCC1=C(C(=O)c2ccccc2)C(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H22F4N2O3/c1-18-23(24(35)20-10-6-3-7-11-20)27(28(30,31)32,33-25(36)21-12-14-22(29)15-13-21)26(37)34(18)17-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,33,36)
InChIKeyFUITXBRHYPMTKH-UHFFFAOYSA-N
MW510.49 g/mol
LogP5.10
Rot. Bonds7

About N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide

N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide (PubChem CID 4059007) has the molecular formula C28H22F4N2O3 and a molecular weight of 510.49 g/mol. Its IUPAC name is N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
PubChem CID4059007
Molecular FormulaC28H22F4N2O3
Molecular Weight510.49 g/mol
Exact Mass510.16
IUPAC NameN-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
SMILESCC1=C(C(=O)c2ccccc2)C(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H22F4N2O3/c1-18-23(24(35)20-10-6-3-7-11-20)27(28(30,31)32,33-25(36)21-12-14-22(29)15-13-21)26(37)34(18)17-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,33,36)
InChIKeyFUITXBRHYPMTKH-UHFFFAOYSA-N
XLogP5.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 4016072
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-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
CID 4983465
N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
4-tert-butyl-N-[(4S)-2,5-dioxo-1-(2-phenylethyl)-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2223330
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 3956045
N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-4-carboxamide
CID 42578734
N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
CID 29064217
N-[1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-fluorobenzamide
CID 3836618

Frequently Asked Questions

What is the IUPAC name of N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide (CID 4059007) is N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide is CC1=C(C(=O)c2ccccc2)C(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1.
What is the InChIKey of N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide?
The InChIKey is FUITXBRHYPMTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O3/c1-18-23(24(35)20-10-6-3-7-11-20)27(28(30,31)32,33-25(36)21-12-14-22(29)15-13-21)26(37)34(18)17-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,33,36).
What are the key properties of N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide?
N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide has a molecular weight of 510.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 4059007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).