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

C20H21F3N4O2 — CID 24945591

IUPAC1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C20H21F3N4O2/c1-26-9-11-27(12-10-26)18(28)14-3-2-4-17(13-14)25-19(29)24-16-7-5-15(6-8-16)20(21,22)23/h2-8,13H,9-12H2,1H3,(H2,24,25,29)
InChIKeyUEJJWXSLMSLCNQ-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.74
Rot. Bonds3

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

1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24945591) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24945591
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C20H21F3N4O2/c1-26-9-11-27(12-10-26)18(28)14-3-2-4-17(13-14)25-19(29)24-16-7-5-15(6-8-16)20(21,22)23/h2-8,13H,9-12H2,1H3,(H2,24,25,29)
InChIKeyUEJJWXSLMSLCNQ-UHFFFAOYSA-N
XLogP3.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24945591) is 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CN1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UEJJWXSLMSLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-26-9-11-27(12-10-26)18(28)14-3-2-4-17(13-14)25-19(29)24-16-7-5-15(6-8-16)20(21,22)23/h2-8,13H,9-12H2,1H3,(H2,24,25,29).
What are the key properties of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 406.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24945591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).