1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C20H21ClF3N3O — CID 126696265

IUPAC1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-18-7-2-1-4-14(18)13-27-10-8-16(9-11-27)25-19(28)26-17-6-3-5-15(12-17)20(22,23)24/h1-7,12,16H,8-11,13H2,(H2,25,26,28)
InChIKeyWSXXWFWKCZIWBN-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.14
Rot. Bonds4

About 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696265) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696265
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-18-7-2-1-4-14(18)13-27-10-8-16(9-11-27)25-19(28)26-17-6-3-5-15(12-17)20(22,23)24/h1-7,12,16H,8-11,13H2,(H2,25,26,28)
InChIKeyWSXXWFWKCZIWBN-UHFFFAOYSA-N
XLogP5.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696265) is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WSXXWFWKCZIWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-18-7-2-1-4-14(18)13-27-10-8-16(9-11-27)25-19(28)26-17-6-3-5-15(12-17)20(22,23)24/h1-7,12,16H,8-11,13H2,(H2,25,26,28).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 411.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).