1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C14H16F3N3O2 — CID 146131747

IUPAC1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCN1CCC(NC(=O)NCCc2cc(F)c(F)c(F)c2)C1=O
InChIInChI=1S/C14H16F3N3O2/c1-20-5-3-11(13(20)21)19-14(22)18-4-2-8-6-9(15)12(17)10(16)7-8/h6-7,11H,2-5H2,1H3,(H2,18,19,22)
InChIKeyQITGYBRGJSCTEC-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.18
Rot. Bonds4

About 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 146131747) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID146131747
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCN1CCC(NC(=O)NCCc2cc(F)c(F)c(F)c2)C1=O
InChIInChI=1S/C14H16F3N3O2/c1-20-5-3-11(13(20)21)19-14(22)18-4-2-8-6-9(15)12(17)10(16)7-8/h6-7,11H,2-5H2,1H3,(H2,18,19,22)
InChIKeyQITGYBRGJSCTEC-UHFFFAOYSA-N
XLogP1.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 146131747) is 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is CN1CCC(NC(=O)NCCc2cc(F)c(F)c(F)c2)C1=O.
What is the InChIKey of 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is QITGYBRGJSCTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-20-5-3-11(13(20)21)19-14(22)18-4-2-8-6-9(15)12(17)10(16)7-8/h6-7,11H,2-5H2,1H3,(H2,18,19,22).
What are the key properties of 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 315.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 146131747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).