1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea

C20H20F3N3O2 — CID 16920218

IUPAC1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1
InChIInChI=1S/C20H20F3N3O2/c1-13-2-8-17(9-3-13)26-12-14(10-18(26)27)11-24-19(28)25-16-6-4-15(5-7-16)20(21,22)23/h2-9,14H,10-12H2,1H3,(H2,24,25,28)
InChIKeyKWFPMAFWEQVDJS-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.19
Rot. Bonds4

About 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 16920218) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID16920218
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1
InChIInChI=1S/C20H20F3N3O2/c1-13-2-8-17(9-3-13)26-12-14(10-18(26)27)11-24-19(28)25-16-6-4-15(5-7-16)20(21,22)23/h2-9,14H,10-12H2,1H3,(H2,24,25,28)
InChIKeyKWFPMAFWEQVDJS-UHFFFAOYSA-N
XLogP4.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 16920218) is 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1.
What is the InChIKey of 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KWFPMAFWEQVDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13-2-8-17(9-3-13)26-12-14(10-18(26)27)11-24-19(28)25-16-6-4-15(5-7-16)20(21,22)23/h2-9,14H,10-12H2,1H3,(H2,24,25,28).
What are the key properties of 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 391.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16920218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).