1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

C25H32F3N3O — CID 126711499

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H32F3N3O/c1-3-7-19(2)30-16-14-23(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-22-12-10-21(11-13-22)25(26,27)28/h4-6,8-13,19,23H,3,7,14-18H2,1-2H3,(H,29,32)
InChIKeyIBAWSEGSLHAMDB-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.39
Rot. Bonds7

About 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 126711499) has the molecular formula C25H32F3N3O and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID126711499
Molecular FormulaC25H32F3N3O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H32F3N3O/c1-3-7-19(2)30-16-14-23(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-22-12-10-21(11-13-22)25(26,27)28/h4-6,8-13,19,23H,3,7,14-18H2,1-2H3,(H,29,32)
InChIKeyIBAWSEGSLHAMDB-UHFFFAOYSA-N
XLogP6.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 126711499) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IBAWSEGSLHAMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O/c1-3-7-19(2)30-16-14-23(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-22-12-10-21(11-13-22)25(26,27)28/h4-6,8-13,19,23H,3,7,14-18H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 447.55 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).