3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide

C35H35ClN4O4S — CID 23799981

IUPAC3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2C(C(=O)N3CCNCC3)C(c3cccs3)C(C(=O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C35H35ClN4O4S/c1-22-6-3-7-23(20-22)31-30(33(41)24-8-4-9-25(36)21-24)29(28-10-5-19-45-28)32(34(42)39-17-15-37-16-18-39)40(31)35(43)38-26-11-13-27(44-2)14-12-26/h3-14,19-21,29-32,37H,15-18H2,1-2H3,(H,38,43)
InChIKeyKRKBDUSNSUPTBU-UHFFFAOYSA-N
MW643.21 g/mol
LogP6.39
Rot. Bonds7

About 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide

3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 23799981) has the molecular formula C35H35ClN4O4S and a molecular weight of 643.21 g/mol. Its IUPAC name is 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID23799981
Molecular FormulaC35H35ClN4O4S
Molecular Weight643.21 g/mol
Exact Mass642.21
IUPAC Name3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2C(C(=O)N3CCNCC3)C(c3cccs3)C(C(=O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C35H35ClN4O4S/c1-22-6-3-7-23(20-22)31-30(33(41)24-8-4-9-25(36)21-24)29(28-10-5-19-45-28)32(34(42)39-17-15-37-16-18-39)40(31)35(43)38-26-11-13-27(44-2)14-12-26/h3-14,19-21,29-32,37H,15-18H2,1-2H3,(H,38,43)
InChIKeyKRKBDUSNSUPTBU-UHFFFAOYSA-N
XLogP6.39
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 23853076
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23991589
4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23913032
1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23826365
4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
CID 23885391
4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide
CID 23740266
(3R)-3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 25385725
4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 23738792
1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23798025

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide (CID 23799981) is 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2C(C(=O)N3CCNCC3)C(c3cccs3)C(C(=O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1.
What is the InChIKey of 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is KRKBDUSNSUPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4O4S/c1-22-6-3-7-23(20-22)31-30(33(41)24-8-4-9-25(36)21-24)29(28-10-5-19-45-28)32(34(42)39-17-15-37-16-18-39)40(31)35(43)38-26-11-13-27(44-2)14-12-26/h3-14,19-21,29-32,37H,15-18H2,1-2H3,(H,38,43).
What are the key properties of 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide?
3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 643.21 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 23799981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).