1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea

C24H22ClN3O2 — CID 7549026

IUPAC1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H22ClN3O2/c25-19-11-13-21(14-12-19)28-16-20(15-22(28)29)26-24(30)27-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,23H,15-16H2,(H2,26,27,30)/t20-/m0/s1
InChIKeyWBIFZDQCOVTJOG-FQEVSTJZSA-N
MW419.91 g/mol
LogP4.53
Rot. Bonds5

About 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea

1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7549026) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7549026
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H22ClN3O2/c25-19-11-13-21(14-12-19)28-16-20(15-22(28)29)26-24(30)27-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,23H,15-16H2,(H2,26,27,30)/t20-/m0/s1
InChIKeyWBIFZDQCOVTJOG-FQEVSTJZSA-N
XLogP4.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543330
1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128700
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 43970430
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 7215893
1-(2,5-dichlorophenyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7209063
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 43970467
1-(3-chloro-2-methylphenyl)-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970493
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 7548798
(E)-N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 178187837
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(4-phenylphenyl)acetamide
CID 43971255
3-chloro-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7563794
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564438

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 7549026) is 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is WBIFZDQCOVTJOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-19-11-13-21(14-12-19)28-16-20(15-22(28)29)26-24(30)27-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,23H,15-16H2,(H2,26,27,30)/t20-/m0/s1.
What are the key properties of 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 419.91 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7549026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).