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

C20H20F4N4O2 — CID 24945760

IUPAC1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2F)CC1
InChIInChI=1S/C20H20F4N4O2/c1-27-8-10-28(11-9-27)18(29)16-12-15(6-7-17(16)21)26-19(30)25-14-4-2-13(3-5-14)20(22,23)24/h2-7,12H,8-11H2,1H3,(H2,25,26,30)
InChIKeyPWLPJQPAOXJOML-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.88
Rot. Bonds3

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

1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24945760) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24945760
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2F)CC1
InChIInChI=1S/C20H20F4N4O2/c1-27-8-10-28(11-9-27)18(29)16-12-15(6-7-17(16)21)26-19(30)25-14-4-2-13(3-5-14)20(22,23)24/h2-7,12H,8-11H2,1H3,(H2,25,26,30)
InChIKeyPWLPJQPAOXJOML-UHFFFAOYSA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24945760) is 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CN1CCN(C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2F)CC1.
What is the InChIKey of 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PWLPJQPAOXJOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-27-8-10-28(11-9-27)18(29)16-12-15(6-7-17(16)21)26-19(30)25-14-4-2-13(3-5-14)20(22,23)24/h2-7,12H,8-11H2,1H3,(H2,25,26,30).
What are the key properties of 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 424.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24945760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).