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

C25H32F3N3O2 — CID 126711709

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C25H32F3N3O2/c1-3-9-19(2)30-16-14-21(15-17-30)31(18-20-10-5-4-6-11-20)24(32)29-22-12-7-8-13-23(22)33-25(26,27)28/h4-8,10-13,19,21H,3,9,14-18H2,1-2H3,(H,29,32)
InChIKeyCAFMHDCLDJRQCQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.27
Rot. Bonds8

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

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 126711709) 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-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID126711709
Molecular FormulaC25H32F3N3O2
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C25H32F3N3O2/c1-3-9-19(2)30-16-14-21(15-17-30)31(18-20-10-5-4-6-11-20)24(32)29-22-12-7-8-13-23(22)33-25(26,27)28/h4-8,10-13,19,21H,3,9,14-18H2,1-2H3,(H,29,32)
InChIKeyCAFMHDCLDJRQCQ-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

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Related Compounds

LR 511
CID 68696
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CID 9155553
2-Methoxyfentanyl
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CID 2653640
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
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CID 16041628
1-(2,5-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041629
1-(3-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014530
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
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CID 915709

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea (CID 126711709) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is CAFMHDCLDJRQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2/c1-3-9-19(2)30-16-14-21(15-17-30)31(18-20-10-5-4-6-11-20)24(32)29-22-12-7-8-13-23(22)33-25(26,27)28/h4-8,10-13,19,21H,3,9,14-18H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(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-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 126711709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).