3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C33H28Cl2N2O3S — CID 23940233

IUPAC3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)NCc2ccccc2Cl)N(C(=O)C2CC2)C1c1ccccc1
InChIInChI=1S/C33H28Cl2N2O3S/c34-24-16-14-20(15-17-24)27-28(31(38)26-11-6-18-41-26)29(21-7-2-1-3-8-21)37(33(40)22-12-13-22)30(27)32(39)36-19-23-9-4-5-10-25(23)35/h1-11,14-18,22,27-30H,12-13,19H2,(H,36,39)
InChIKeyZQKWLNHUYZTIHZ-UHFFFAOYSA-N
MW603.57 g/mol
LogP7.32
Rot. Bonds8

About 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23940233) has the molecular formula C33H28Cl2N2O3S and a molecular weight of 603.57 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23940233
Molecular FormulaC33H28Cl2N2O3S
Molecular Weight603.57 g/mol
Exact Mass602.12
IUPAC Name3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)NCc2ccccc2Cl)N(C(=O)C2CC2)C1c1ccccc1
InChIInChI=1S/C33H28Cl2N2O3S/c34-24-16-14-20(15-17-24)27-28(31(38)26-11-6-18-41-26)29(21-7-2-1-3-8-21)37(33(40)22-12-13-22)30(27)32(39)36-19-23-9-4-5-10-25(23)35/h1-11,14-18,22,27-30H,12-13,19H2,(H,36,39)
InChIKeyZQKWLNHUYZTIHZ-UHFFFAOYSA-N
XLogP7.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23854921
3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-1-(morpholine-4-carbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23989745
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23989660
3,5-bis(4-chlorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23798945
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 23735593
1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23763375
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571
N-[(2-chlorophenyl)methyl]-2-(thiophene-2-carbonyl)benzamide
CID 9401366
1-(4-chlorobenzoyl)-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 9165314
1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23847205
[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 23738792

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23940233) is 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)NCc2ccccc2Cl)N(C(=O)C2CC2)C1c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is ZQKWLNHUYZTIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O3S/c34-24-16-14-20(15-17-24)27-28(31(38)26-11-6-18-41-26)29(21-7-2-1-3-8-21)37(33(40)22-12-13-22)30(27)32(39)36-19-23-9-4-5-10-25(23)35/h1-11,14-18,22,27-30H,12-13,19H2,(H,36,39).
What are the key properties of 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 603.57 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23940233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).