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

C21H24FN3O2 — CID 7547284

IUPAC1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
SMILESCCCCN(C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1ccccc1
InChIInChI=1S/C21H24FN3O2/c1-2-3-12-24(18-9-5-4-6-10-18)21(27)23-17-14-20(26)25(15-17)19-11-7-8-16(22)13-19/h4-11,13,17H,2-3,12,14-15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyQBTCZCRJRFSBFO-KRWDZBQOSA-N
MW369.44 g/mol
LogP3.95
Rot. Bonds6

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

1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea (PubChem CID 7547284) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea.

Molecular Properties

Compound Name1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
PubChem CID7547284
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
SMILESCCCCN(C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1ccccc1
InChIInChI=1S/C21H24FN3O2/c1-2-3-12-24(18-9-5-4-6-10-18)21(27)23-17-14-20(26)25(15-17)19-11-7-8-16(22)13-19/h4-11,13,17H,2-3,12,14-15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyQBTCZCRJRFSBFO-KRWDZBQOSA-N
XLogP3.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546791
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43969590
1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7552484
1-butyl-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43970459
3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-hydroxyethyl)urea
CID 43970107
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 43971095
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971138
1-benzyl-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7546779
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7543865
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-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The IUPAC name of 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea (CID 7547284) is 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea.
What is the SMILES notation for 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The canonical SMILES for 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea is CCCCN(C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1ccccc1.
What is the InChIKey of 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The InChIKey is QBTCZCRJRFSBFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-2-3-12-24(18-9-5-4-6-10-18)21(27)23-17-14-20(26)25(15-17)19-11-7-8-16(22)13-19/h4-11,13,17H,2-3,12,14-15H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea has a molecular weight of 369.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea is sourced from PubChem (CID 7547284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).