1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea

C14H16F3N3O2 — CID 108892423

IUPAC1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCCCN1CCCC1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3N3O2/c15-9-4-5-10(13(17)12(9)16)19-14(22)18-6-2-8-20-7-1-3-11(20)21/h4-5H,1-3,6-8H2,(H2,18,19,22)
InChIKeyHJHXSCJSRNBQFW-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.24
Rot. Bonds5

About 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea

1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 108892423) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID108892423
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCCCN1CCCC1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3N3O2/c15-9-4-5-10(13(17)12(9)16)19-14(22)18-6-2-8-20-7-1-3-11(20)21/h4-5H,1-3,6-8H2,(H2,18,19,22)
InChIKeyHJHXSCJSRNBQFW-UHFFFAOYSA-N
XLogP2.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
1-[(3-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108898444
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
N'-[(4-chlorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18588547
N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(2,3,4-trifluorophenyl)acetamide
CID 91787002
4-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 18161251
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8727937
1-(oxan-4-ylidenemethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108913052
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697
N-tert-butyl-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]benzamide
CID 52663990
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815633

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea (CID 108892423) is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea is O=C(NCCCN1CCCC1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is HJHXSCJSRNBQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-9-4-5-10(13(17)12(9)16)19-14(22)18-6-2-8-20-7-1-3-11(20)21/h4-5H,1-3,6-8H2,(H2,18,19,22).
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 315.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 108892423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).