1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea

C18H14ClF3N4O3 — CID 2816703

IUPAC1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C18H14ClF3N4O3/c19-12-4-6-13(7-5-12)23-17(29)24-26-10-15(27)25(9-16(26)28)14-3-1-2-11(8-14)18(20,21)22/h1-8H,9-10H2,(H2,23,24,29)
InChIKeyFASLENYCFJDYMZ-UHFFFAOYSA-N
MW426.78 g/mol
LogP3.27
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea

1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea (PubChem CID 2816703) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea
PubChem CID2816703
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C18H14ClF3N4O3/c19-12-4-6-13(7-5-12)23-17(29)24-26-10-15(27)25(9-16(26)28)14-3-1-2-11(8-14)18(20,21)22/h1-8H,9-10H2,(H2,23,24,29)
InChIKeyFASLENYCFJDYMZ-UHFFFAOYSA-N
XLogP3.27
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea (CID 2816703) is 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea is O=C(Nc1ccc(Cl)cc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea?
The InChIKey is FASLENYCFJDYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c19-12-4-6-13(7-5-12)23-17(29)24-26-10-15(27)25(9-16(26)28)14-3-1-2-11(8-14)18(20,21)22/h1-8H,9-10H2,(H2,23,24,29).
What are the key properties of 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea?
1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea has a molecular weight of 426.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]urea is sourced from PubChem (CID 2816703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).