methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate

C23H20F4N2O4 — CID 4915972

IUPACmethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C23H20F4N2O4/c1-14-18(20(31)33-2)22(23(25,26)27,28-19(30)16-10-6-7-11-17(16)24)21(32)29(14)13-12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,28,30)
InChIKeyQMCOSTMOGVUZEF-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.39
Rot. Bonds6

About methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 4915972) has the molecular formula C23H20F4N2O4 and a molecular weight of 464.42 g/mol. Its IUPAC name is methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID4915972
Molecular FormulaC23H20F4N2O4
Molecular Weight464.42 g/mol
Exact Mass464.14
IUPAC Namemethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C23H20F4N2O4/c1-14-18(20(31)33-2)22(23(25,26)27,28-19(30)16-10-6-7-11-17(16)24)21(32)29(14)13-12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,28,30)
InChIKeyQMCOSTMOGVUZEF-UHFFFAOYSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
CID 4059007
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7310807
methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 92651854
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382916
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
methyl 4-acetamido-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382908
2-fluoro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3363443
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42587825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 4915972) is methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(NC(=O)c1ccccc1F)C(F)(F)F.
What is the InChIKey of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is QMCOSTMOGVUZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O4/c1-14-18(20(31)33-2)22(23(25,26)27,28-19(30)16-10-6-7-11-17(16)24)21(32)29(14)13-12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,28,30).
What are the key properties of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 464.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 4915972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).