ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate

C21H17ClF3NO2 — CID 86711825

IUPACethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H17ClF3NO2/c1-2-28-20(27)19-17(15-8-10-16(22)11-9-15)12-18(21(23,24)25)26(19)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyQLKQLVWCCRFSBR-UHFFFAOYSA-N
MW407.82 g/mol
LogP6.05
Rot. Bonds5

About ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 86711825) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID86711825
Molecular FormulaC21H17ClF3NO2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Nameethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H17ClF3NO2/c1-2-28-20(27)19-17(15-8-10-16(22)11-9-15)12-18(21(23,24)25)26(19)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyQLKQLVWCCRFSBR-UHFFFAOYSA-N
XLogP6.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 86711825) is ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is QLKQLVWCCRFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c1-2-28-20(27)19-17(15-8-10-16(22)11-9-15)12-18(21(23,24)25)26(19)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 407.82 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 86711825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).