ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate

C24H22F4N2O4 — CID 46102242

IUPACethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)C(F)F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C24H22F4N2O4/c1-3-34-21(31)20-19(29-23(32)24(27,28)22(25)26)18(16-9-11-17(33-2)12-10-16)14-30(20)13-15-7-5-4-6-8-15/h4-12,14,22H,3,13H2,1-2H3,(H,29,32)
InChIKeyUREUFXPGQAJOMI-UHFFFAOYSA-N
MW478.44 g/mol
LogP5.23
Rot. Bonds9

About ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate

ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate (PubChem CID 46102242) has the molecular formula C24H22F4N2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
PubChem CID46102242
Molecular FormulaC24H22F4N2O4
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Nameethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)C(F)F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C24H22F4N2O4/c1-3-34-21(31)20-19(29-23(32)24(27,28)22(25)26)18(16-9-11-17(33-2)12-10-16)14-30(20)13-15-7-5-4-6-8-15/h4-12,14,22H,3,13H2,1-2H3,(H,29,32)
InChIKeyUREUFXPGQAJOMI-UHFFFAOYSA-N
XLogP5.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate (CID 46102242) is ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)C(F)F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
The InChIKey is UREUFXPGQAJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O4/c1-3-34-21(31)20-19(29-23(32)24(27,28)22(25)26)18(16-9-11-17(33-2)12-10-16)14-30(20)13-15-7-5-4-6-8-15/h4-12,14,22H,3,13H2,1-2H3,(H,29,32).
What are the key properties of ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate has a molecular weight of 478.44 g/mol, XLogP of 5.23, 9 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-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 46102242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).