ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C27H22F2N2O3 — CID 3629245

IUPACethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C
InChIInChI=1S/C27H22F2N2O3/c1-3-34-27(33)22-16-25(18-8-5-4-6-9-18)31(17(22)2)21-11-7-10-19(14-21)26(32)30-20-12-13-23(28)24(29)15-20/h4-16H,3H2,1-2H3,(H,30,32)
InChIKeyXEZBHAUPHQLCNB-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.16
Rot. Bonds6

About ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3629245) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3629245
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Nameethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C
InChIInChI=1S/C27H22F2N2O3/c1-3-34-27(33)22-16-25(18-8-5-4-6-9-18)31(17(22)2)21-11-7-10-19(14-21)26(32)30-20-12-13-23(28)24(29)15-20/h4-16H,3H2,1-2H3,(H,30,32)
InChIKeyXEZBHAUPHQLCNB-UHFFFAOYSA-N
XLogP6.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Atorvastatin Dehydro Lactone
CID 10186417
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
3-{2-[5-Fluoro-2-(4-fluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-5-acetylamino-benzoic acid
CID 44430701
Ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57396151
3-{5-(4-fluorophenyl)-1-[2-(methoxycarbonyl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 1261984
3-{1-[2-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 708057
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2367818
(2-Amino-2-oxoethyl) 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2434563
Ethyl 2-methyl-1-{3-[(3-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3322551
ethyl 2-methyl-1-{3-[methyl(4-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3608246

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3629245) is ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is XEZBHAUPHQLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-3-34-27(33)22-16-25(18-8-5-4-6-9-18)31(17(22)2)21-11-7-10-19(14-21)26(32)30-20-12-13-23(28)24(29)15-20/h4-16H,3H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3629245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).