ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate

C28H23F3N2O4 — CID 46102210

IUPACethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)c(F)c2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H23F3N2O4/c1-3-37-28(35)26-25(32-27(34)20-13-14-22(29)24(31)23(20)30)21(18-9-11-19(36-2)12-10-18)16-33(26)15-17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3,(H,32,34)
InChIKeyDJNKXQUCUFAEKB-UHFFFAOYSA-N
MW508.50 g/mol
LogP6.06
Rot. Bonds8

About ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate

ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate (PubChem CID 46102210) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
PubChem CID46102210
Molecular FormulaC28H23F3N2O4
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Nameethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)c(F)c2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H23F3N2O4/c1-3-37-28(35)26-25(32-27(34)20-13-14-22(29)24(31)23(20)30)21(18-9-11-19(36-2)12-10-18)16-33(26)15-17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3,(H,32,34)
InChIKeyDJNKXQUCUFAEKB-UHFFFAOYSA-N
XLogP6.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate (CID 46102210) is ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(F)c(F)c2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
The InChIKey is DJNKXQUCUFAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-3-37-28(35)26-25(32-27(34)20-13-14-22(29)24(31)23(20)30)21(18-9-11-19(36-2)12-10-18)16-33(26)15-17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3,(H,32,34).
What are the key properties of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate has a molecular weight of 508.50 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 46102210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).