1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C22H26FN3O2 — CID 7546791

IUPAC1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C22H26FN3O2/c1-2-3-12-25(15-17-8-5-4-6-9-17)22(28)24-19-14-21(27)26(16-19)20-11-7-10-18(23)13-20/h4-11,13,19H,2-3,12,14-16H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyIAPLODMZBUIFED-IBGZPJMESA-N
MW383.47 g/mol
LogP3.94
Rot. Bonds7

About 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7546791) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7546791
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C22H26FN3O2/c1-2-3-12-25(15-17-8-5-4-6-9-17)22(28)24-19-14-21(27)26(16-19)20-11-7-10-18(23)13-20/h4-11,13,19H,2-3,12,14-16H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyIAPLODMZBUIFED-IBGZPJMESA-N
XLogP3.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7542919
1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7547284
1-benzyl-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7546779
3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-hydroxyethyl)urea
CID 43970107
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207
1-benzyl-1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564047
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971138
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 43971095
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 7546959
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 7546791) is 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is CCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1.
What is the InChIKey of 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is IAPLODMZBUIFED-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-2-3-12-25(15-17-8-5-4-6-9-17)22(28)24-19-14-21(27)26(16-19)20-11-7-10-18(23)13-20/h4-11,13,19H,2-3,12,14-16H2,1H3,(H,24,28)/t19-/m0/s1.
What are the key properties of 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 383.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7546791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).