1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C20H21F3N4O3 — CID 24945677

IUPAC1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-26-10-12-27(13-11-26)18(28)14-2-4-15(5-3-14)24-19(29)25-16-6-8-17(9-7-16)30-20(21,22)23/h2-9H,10-13H2,1H3,(H2,24,25,29)
InChIKeyUJPYZLUJMIPDIE-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24945677) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24945677
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-26-10-12-27(13-11-26)18(28)14-2-4-15(5-3-14)24-19(29)25-16-6-8-17(9-7-16)30-20(21,22)23/h2-9H,10-13H2,1H3,(H2,24,25,29)
InChIKeyUJPYZLUJMIPDIE-UHFFFAOYSA-N
XLogP3.62
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24945677) is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is UJPYZLUJMIPDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-26-10-12-27(13-11-26)18(28)14-2-4-15(5-3-14)24-19(29)25-16-6-8-17(9-7-16)30-20(21,22)23/h2-9H,10-13H2,1H3,(H2,24,25,29).
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 422.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24945677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).