1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C23H25ClF3N3O3 — CID 162669376

IUPAC1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25ClF3N3O3/c1-22(2,33-19-8-6-16(24)7-9-19)20(31)30-12-10-17(11-13-30)28-21(32)29-18-5-3-4-15(14-18)23(25,26)27/h3-9,14,17H,10-13H2,1-2H3,(H2,28,29,32)
InChIKeyRHQUWUPRUPQRGK-UHFFFAOYSA-N
MW483.92 g/mol
LogP5.33
Rot. Bonds5

About 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162669376) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162669376
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC Name1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25ClF3N3O3/c1-22(2,33-19-8-6-16(24)7-9-19)20(31)30-12-10-17(11-13-30)28-21(32)29-18-5-3-4-15(14-18)23(25,26)27/h3-9,14,17H,10-13H2,1-2H3,(H2,28,29,32)
InChIKeyRHQUWUPRUPQRGK-UHFFFAOYSA-N
XLogP5.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162669376) is 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RHQUWUPRUPQRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c1-22(2,33-19-8-6-16(24)7-9-19)20(31)30-12-10-17(11-13-30)28-21(32)29-18-5-3-4-15(14-18)23(25,26)27/h3-9,14,17H,10-13H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 483.92 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162669376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).