[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate

C30H46F3NO2 — CID 159903334

IUPAC[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate
SMILESCCCCC1(OC(=O)CC(C)C)CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H46F3NO2/c1-8-9-14-29(36-27(35)20-23(4)5)15-17-34(18-16-29)26(19-22(2)3)21-28(6,7)24-10-12-25(13-11-24)30(31,32)33/h10-13,19,23,26H,8-9,14-18,20-21H2,1-7H3
InChIKeyQWFZFXBCTSXIJV-UHFFFAOYSA-N
MW509.70 g/mol
LogP8.32
Rot. Bonds11

About [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate

[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate (PubChem CID 159903334) has the molecular formula C30H46F3NO2 and a molecular weight of 509.70 g/mol. Its IUPAC name is [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate
PubChem CID159903334
Molecular FormulaC30H46F3NO2
Molecular Weight509.70 g/mol
Exact Mass509.35
IUPAC Name[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate
SMILESCCCCC1(OC(=O)CC(C)C)CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H46F3NO2/c1-8-9-14-29(36-27(35)20-23(4)5)15-17-34(18-16-29)26(19-22(2)3)21-28(6,7)24-10-12-25(13-11-24)30(31,32)33/h10-13,19,23,26H,8-9,14-18,20-21H2,1-7H3
InChIKeyQWFZFXBCTSXIJV-UHFFFAOYSA-N
XLogP8.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate
CID 159903333
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
CID 142475098
1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-4-propan-2-ylpiperidine
CID 142475394
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
CID 142475283
1-[2,6-dimethyl-6-(4-morpholin-4-ylphenyl)hept-2-en-4-yl]-4-methylpiperidin-4-ol
CID 142475115
9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
CID 142475307
cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane
CID 163403193
1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 142475297
ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate
CID 167106669
1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-piperidin-4-ylpiperidine
CID 167693962
methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate
CID 142475375
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 148726811

Frequently Asked Questions

What is the IUPAC name of [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate?
The IUPAC name of [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate (CID 159903334) is [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate.
What is the SMILES notation for [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate?
The canonical SMILES for [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate is CCCCC1(OC(=O)CC(C)C)CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate?
The InChIKey is QWFZFXBCTSXIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F3NO2/c1-8-9-14-29(36-27(35)20-23(4)5)15-17-34(18-16-29)26(19-22(2)3)21-28(6,7)24-10-12-25(13-11-24)30(31,32)33/h10-13,19,23,26H,8-9,14-18,20-21H2,1-7H3.
What are the key properties of [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate?
[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate has a molecular weight of 509.70 g/mol, XLogP of 8.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate is sourced from PubChem (CID 159903334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).