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

C20H21ClF3N3O — CID 126696352

IUPAC1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-16-5-1-3-14(11-16)13-27-9-7-17(8-10-27)25-19(28)26-18-6-2-4-15(12-18)20(22,23)24/h1-6,11-12,17H,7-10,13H2,(H2,25,26,28)
InChIKeyVKWPMMIKZVOWQM-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.14
Rot. Bonds4

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

1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696352) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696352
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-16-5-1-3-14(11-16)13-27-9-7-17(8-10-27)25-19(28)26-18-6-2-4-15(12-18)20(22,23)24/h1-6,11-12,17H,7-10,13H2,(H2,25,26,28)
InChIKeyVKWPMMIKZVOWQM-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-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696352) is 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VKWPMMIKZVOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-16-5-1-3-14(11-16)13-27-9-7-17(8-10-27)25-19(28)26-18-6-2-4-15(12-18)20(22,23)24/h1-6,11-12,17H,7-10,13H2,(H2,25,26,28).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(3-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-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).