3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide

C32H28ClN3O3S — CID 23854921

IUPAC3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
SMILESC=CCNC(=O)C1C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccccc2)N1C(=O)Nc1ccccc1
InChIInChI=1S/C32H28ClN3O3S/c1-2-19-34-31(38)29-26(21-15-17-23(33)18-16-21)27(30(37)25-14-9-20-40-25)28(22-10-5-3-6-11-22)36(29)32(39)35-24-12-7-4-8-13-24/h2-18,20,26-29H,1,19H2,(H,34,38)(H,35,39)
InChIKeyQQSHCWXLTKBYTJ-UHFFFAOYSA-N
MW570.11 g/mol
LogP6.94
Rot. Bonds8

About 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide

3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 23854921) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
PubChem CID23854921
Molecular FormulaC32H28ClN3O3S
Molecular Weight570.11 g/mol
Exact Mass569.15
IUPAC Name3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
SMILESC=CCNC(=O)C1C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccccc2)N1C(=O)Nc1ccccc1
InChIInChI=1S/C32H28ClN3O3S/c1-2-19-34-31(38)29-26(21-15-17-23(33)18-16-21)27(30(37)25-14-9-20-40-25)28(22-10-5-3-6-11-22)36(29)32(39)35-24-12-7-4-8-13-24/h2-18,20,26-29H,1,19H2,(H,34,38)(H,35,39)
InChIKeyQQSHCWXLTKBYTJ-UHFFFAOYSA-N
XLogP6.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23940233
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571
3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-1-(morpholine-4-carbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23989745
3,5-bis(4-chlorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23798945
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23763375
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23791597
3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23936530
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23989660
4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23823828
3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23789726

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide (CID 23854921) is 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide is C=CCNC(=O)C1C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccccc2)N1C(=O)Nc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is QQSHCWXLTKBYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c1-2-19-34-31(38)29-26(21-15-17-23(33)18-16-21)27(30(37)25-14-9-20-40-25)28(22-10-5-3-6-11-22)36(29)32(39)35-24-12-7-4-8-13-24/h2-18,20,26-29H,1,19H2,(H,34,38)(H,35,39).
What are the key properties of 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 570.11 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 23854921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).