(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C26H25N3O3 — CID 95058167

IUPAC(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(=O)Nc4ccccc4)c3)C2)cc1C
InChIInChI=1S/C26H25N3O3/c1-17-11-12-22(13-18(17)2)28-26(32)20-15-24(30)29(16-20)23-10-6-7-19(14-23)25(31)27-21-8-4-3-5-9-21/h3-14,20H,15-16H2,1-2H3,(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyNTQRIZWIONRGAP-FQEVSTJZSA-N
MW427.50 g/mol
LogP4.55
Rot. Bonds5

About (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 95058167) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID95058167
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(=O)Nc4ccccc4)c3)C2)cc1C
InChIInChI=1S/C26H25N3O3/c1-17-11-12-22(13-18(17)2)28-26(32)20-15-24(30)29(16-20)23-10-6-7-19(14-23)25(31)27-21-8-4-3-5-9-21/h3-14,20H,15-16H2,1-2H3,(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyNTQRIZWIONRGAP-FQEVSTJZSA-N
XLogP4.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844327
(3R)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058194
(3S)-N-(3-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058207
N-(3-chlorophenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844713
methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189318
(3S)-N-(3-chlorophenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 95058153
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3S)-N-(5-chloro-2-methylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 95058157
N-(4-fluorophenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50844489
5-oxo-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17153747
(3R)-N-(2,3-dimethylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058180
(3S)-N-(3-acetamidophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438889

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 95058167) is (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(=O)Nc4ccccc4)c3)C2)cc1C.
What is the InChIKey of (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is NTQRIZWIONRGAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-11-12-22(13-18(17)2)28-26(32)20-15-24(30)29(16-20)23-10-6-7-19(14-23)25(31)27-21-8-4-3-5-9-21/h3-14,20H,15-16H2,1-2H3,(H,27,31)(H,28,32)/t20-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95058167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).