ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H29FN2O5 — CID 42674433

IUPACethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C27H29FN2O5/c1-6-35-27(33)24-16(2)23(17(3)29-24)25(31)18(4)30(15-19-7-11-21(28)12-8-19)26(32)20-9-13-22(34-5)14-10-20/h7-14,18,29H,6,15H2,1-5H3
InChIKeyUFHHDIAZVWWBQB-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.87
Rot. Bonds9

About ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674433) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674433
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C27H29FN2O5/c1-6-35-27(33)24-16(2)23(17(3)29-24)25(31)18(4)30(15-19-7-11-21(28)12-8-19)26(32)20-9-13-22(34-5)14-10-20/h7-14,18,29H,6,15H2,1-5H3
InChIKeyUFHHDIAZVWWBQB-UHFFFAOYSA-N
XLogP4.87
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641
ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674521
ethyl 4-[(2S)-2-[(2-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141299
ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141769
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 4-[2-[(4-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674404
ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141817

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674433) is ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UFHHDIAZVWWBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-6-35-27(33)24-16(2)23(17(3)29-24)25(31)18(4)30(15-19-7-11-21(28)12-8-19)26(32)20-9-13-22(34-5)14-10-20/h7-14,18,29H,6,15H2,1-5H3.
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).