ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H24ClFN2O3 — CID 53091713

IUPACethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)C(=O)c2ccccc2F)c1C
InChIInChI=1S/C24H24ClFN2O3/c1-4-31-24(30)22-15(2)19(16(3)27-22)14-28(13-17-9-5-7-11-20(17)25)23(29)18-10-6-8-12-21(18)26/h5-12,27H,4,13-14H2,1-3H3
InChIKeyFBZXDQSDUQMOAR-UHFFFAOYSA-N
MW442.92 g/mol
LogP5.44
Rot. Bonds7

About ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091713) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091713
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Nameethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)C(=O)c2ccccc2F)c1C
InChIInChI=1S/C24H24ClFN2O3/c1-4-31-24(30)22-15(2)19(16(3)27-22)14-28(13-17-9-5-7-11-20(17)25)23(29)18-10-6-8-12-21(18)26/h5-12,27H,4,13-14H2,1-3H3
InChIKeyFBZXDQSDUQMOAR-UHFFFAOYSA-N
XLogP5.44
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091713) is ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)C(=O)c2ccccc2F)c1C.
What is the InChIKey of ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FBZXDQSDUQMOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c1-4-31-24(30)22-15(2)19(16(3)27-22)14-28(13-17-9-5-7-11-20(17)25)23(29)18-10-6-8-12-21(18)26/h5-12,27H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).