1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea

C20H22FN3O2 — CID 7543292

IUPAC1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCc3ccc(F)cc3)CC2=O)cc1C
InChIInChI=1S/C20H22FN3O2/c1-13-3-8-18(9-14(13)2)24-12-17(10-19(24)25)23-20(26)22-11-15-4-6-16(21)7-5-15/h3-9,17H,10-12H2,1-2H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyISKIOBVRRAILIP-KRWDZBQOSA-N
MW355.41 g/mol
LogP3.05
Rot. Bonds4

About 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 7543292) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID7543292
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCc3ccc(F)cc3)CC2=O)cc1C
InChIInChI=1S/C20H22FN3O2/c1-13-3-8-18(9-14(13)2)24-12-17(10-19(24)25)23-20(26)22-11-15-4-6-16(21)7-5-15/h3-9,17H,10-12H2,1-2H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyISKIOBVRRAILIP-KRWDZBQOSA-N
XLogP3.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543334
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215724
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-fluorobenzamide
CID 7547730
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7546128
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215080
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea (CID 7543292) is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea is Cc1ccc(N2C[C@@H](NC(=O)NCc3ccc(F)cc3)CC2=O)cc1C.
What is the InChIKey of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is ISKIOBVRRAILIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13-3-8-18(9-14(13)2)24-12-17(10-19(24)25)23-20(26)22-11-15-4-6-16(21)7-5-15/h3-9,17H,10-12H2,1-2H3,(H2,22,23,26)/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 355.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 7543292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).