1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C25H32F3N3O — CID 126696276

IUPAC1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F3N3O/c1-2-3-7-15-30-16-13-23(14-17-30)31(19-20-9-5-4-6-10-20)24(32)29-22-12-8-11-21(18-22)25(26,27)28/h4-6,8-12,18,23H,2-3,7,13-17,19H2,1H3,(H,29,32)
InChIKeyUCIVXHAANNWIQG-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.39
Rot. Bonds8

About 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696276) has the molecular formula C25H32F3N3O and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696276
Molecular FormulaC25H32F3N3O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F3N3O/c1-2-3-7-15-30-16-13-23(14-17-30)31(19-20-9-5-4-6-10-20)24(32)29-22-12-8-11-21(18-22)25(26,27)28/h4-6,8-12,18,23H,2-3,7,13-17,19H2,1H3,(H,29,32)
InChIKeyUCIVXHAANNWIQG-UHFFFAOYSA-N
XLogP6.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696276) is 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UCIVXHAANNWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O/c1-2-3-7-15-30-16-13-23(14-17-30)31(19-20-9-5-4-6-10-20)24(32)29-22-12-8-11-21(18-22)25(26,27)28/h4-6,8-12,18,23H,2-3,7,13-17,19H2,1H3,(H,29,32).
What are the key properties of 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.55 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).