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

C25H32F3N3O2 — CID 126711752

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H32F3N3O2/c1-3-7-19(2)30-16-14-22(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-21-10-12-23(13-11-21)33-25(26,27)28/h4-6,8-13,19,22H,3,7,14-18H2,1-2H3,(H,29,32)
InChIKeyWNGADQKPSOCGNJ-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.27
Rot. Bonds8

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

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 126711752) 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-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID126711752
Molecular FormulaC25H32F3N3O2
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H32F3N3O2/c1-3-7-19(2)30-16-14-22(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-21-10-12-23(13-11-21)33-25(26,27)28/h4-6,8-13,19,22H,3,7,14-18H2,1-2H3,(H,29,32)
InChIKeyWNGADQKPSOCGNJ-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

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
1-(1-Methanesulfonylpiperidin-4-yl)-3-(4-trifluoromethoxyphenyl)urea
CID 25093353
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
4-Phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 10188853
Para-methoxybutyryl fentanyl
CID 118796493
3-(1-Acetylpiperidin-4-yl)-1-[4-(trifluoromethoxy)phenyl]urea
CID 25093352
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
1-Cyclohexyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 4799088
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25015279

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 126711752) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WNGADQKPSOCGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2/c1-3-7-19(2)30-16-14-22(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-21-10-12-23(13-11-21)33-25(26,27)28/h4-6,8-13,19,22H,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-(trifluoromethoxy)phenyl]urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(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-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 126711752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).