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

C25H32F3N3O2 — CID 126711574

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F3N3O2/c1-3-8-19(2)30-15-13-22(14-16-30)31(18-20-9-5-4-6-10-20)24(32)29-21-11-7-12-23(17-21)33-25(26,27)28/h4-7,9-12,17,19,22H,3,8,13-16,18H2,1-2H3,(H,29,32)
InChIKeyNVFORIJOWJAEOV-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.27
Rot. Bonds8

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

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 126711574) has the molecular formula C25H32F3N3O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID126711574
Molecular FormulaC25H32F3N3O2
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F3N3O2/c1-3-8-19(2)30-15-13-22(14-16-30)31(18-20-9-5-4-6-10-20)24(32)29-21-11-7-12-23(17-21)33-25(26,27)28/h4-7,9-12,17,19,22H,3,8,13-16,18H2,1-2H3,(H,29,32)
InChIKeyNVFORIJOWJAEOV-UHFFFAOYSA-N
XLogP6.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711390
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
CID 126711311
1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711312
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 126711574) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is NVFORIJOWJAEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2/c1-3-8-19(2)30-15-13-22(14-16-30)31(18-20-9-5-4-6-10-20)24(32)29-21-11-7-12-23(17-21)33-25(26,27)28/h4-7,9-12,17,19,22H,3,8,13-16,18H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 463.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 126711574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).