2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide

C32H37ClN4O5 — CID 23791427

IUPAC2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(OC)cc2)C(C(=O)c2cc(C)oc2C)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN4O5/c1-5-35-32(40)37-28(22-6-10-23(33)11-7-22)27(30(38)25-18-19(2)42-20(25)3)26(21-8-12-24(41-4)13-9-21)29(37)31(39)36-16-14-34-15-17-36/h6-13,18,26-29,34H,5,14-17H2,1-4H3,(H,35,40)
InChIKeyJAMLSSHUIGDFLM-UHFFFAOYSA-N
MW593.12 g/mol
LogP4.73
Rot. Bonds7

About 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide

2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 23791427) has the molecular formula C32H37ClN4O5 and a molecular weight of 593.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
PubChem CID23791427
Molecular FormulaC32H37ClN4O5
Molecular Weight593.12 g/mol
Exact Mass592.25
IUPAC Name2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(OC)cc2)C(C(=O)c2cc(C)oc2C)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN4O5/c1-5-35-32(40)37-28(22-6-10-23(33)11-7-22)27(30(38)25-18-19(2)42-20(25)3)26(21-8-12-24(41-4)13-9-21)29(37)31(39)36-16-14-34-15-17-36/h6-13,18,26-29,34H,5,14-17H2,1-4H3,(H,35,40)
InChIKeyJAMLSSHUIGDFLM-UHFFFAOYSA-N
XLogP4.73
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.12
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide (CID 23791427) is 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide is CCNC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(OC)cc2)C(C(=O)c2cc(C)oc2C)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
The InChIKey is JAMLSSHUIGDFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O5/c1-5-35-32(40)37-28(22-6-10-23(33)11-7-22)27(30(38)25-18-19(2)42-20(25)3)26(21-8-12-24(41-4)13-9-21)29(37)31(39)36-16-14-34-15-17-36/h6-13,18,26-29,34H,5,14-17H2,1-4H3,(H,35,40).
What are the key properties of 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 593.12 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 23791427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).