1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

C20H21ClF3N3O — CID 3852614

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-17-7-6-15(20(22,23)24)12-18(17)26-19(28)25-16-8-10-27(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,25,26,28)
InChIKeyIHAODIUGDXUYBS-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.14
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 3852614) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID3852614
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-17-7-6-15(20(22,23)24)12-18(17)26-19(28)25-16-8-10-27(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,25,26,28)
InChIKeyIHAODIUGDXUYBS-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 3852614) is 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is IHAODIUGDXUYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-17-7-6-15(20(22,23)24)12-18(17)26-19(28)25-16-8-10-27(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,25,26,28).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[2-chloro-5-(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-benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3852614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).