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

C21H24F3N3O — CID 126696215

IUPAC1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CN2CCC(NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H24F3N3O/c1-15-5-7-16(8-6-15)14-27-11-9-18(10-12-27)25-20(28)26-19-4-2-3-17(13-19)21(22,23)24/h2-8,13,18H,9-12,14H2,1H3,(H2,25,26,28)
InChIKeyLYQSVWZURIPXOS-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.80
Rot. Bonds4

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

1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696215) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696215
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CN2CCC(NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H24F3N3O/c1-15-5-7-16(8-6-15)14-27-11-9-18(10-12-27)25-20(28)26-19-4-2-3-17(13-19)21(22,23)24/h2-8,13,18H,9-12,14H2,1H3,(H2,25,26,28)
InChIKeyLYQSVWZURIPXOS-UHFFFAOYSA-N
XLogP4.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696215) is 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(CN2CCC(NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LYQSVWZURIPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-15-5-7-16(8-6-15)14-27-11-9-18(10-12-27)25-20(28)26-19-4-2-3-17(13-19)21(22,23)24/h2-8,13,18H,9-12,14H2,1H3,(H2,25,26,28).
What are the key properties of 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 391.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).