1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea

C15H18F3N3O2 — CID 2351875

IUPAC1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCCC1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)11-4-1-5-12(10-11)20-14(23)19-7-3-9-21-8-2-6-13(21)22/h1,4-5,10H,2-3,6-9H2,(H2,19,20,23)
InChIKeyKXYHUYDMMDROMF-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.84
Rot. Bonds5

About 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2351875) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2351875
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCCC1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)11-4-1-5-12(10-11)20-14(23)19-7-3-9-21-8-2-6-13(21)22/h1,4-5,10H,2-3,6-9H2,(H2,19,20,23)
InChIKeyKXYHUYDMMDROMF-UHFFFAOYSA-N
XLogP2.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2351875) is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCCN1CCCC1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KXYHUYDMMDROMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)11-4-1-5-12(10-11)20-14(23)19-7-3-9-21-8-2-6-13(21)22/h1,4-5,10H,2-3,6-9H2,(H2,19,20,23).
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 329.32 g/mol, XLogP of 2.84, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2351875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).