[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate

C36H51F4NO2 — CID 139911823

IUPAC[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate
SMILESCCCCCCCCCCC1CCN(c2ccc(C(=O)Oc3ccc([C@H](CCCCCC)C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C36H51F4NO2/c1-3-5-7-9-10-11-12-13-15-28-23-25-41(26-24-28)30-19-17-29(18-20-30)35(42)43-31-21-22-32(34(37)27-31)33(36(38,39)40)16-14-8-6-4-2/h17-22,27-28,33H,3-16,23-26H2,1-2H3/t33-/m0/s1
InChIKeyJBUSELROIRQQEC-XIFFEERXSA-N
MW605.80 g/mol
LogP11.41
Rot. Bonds18

About [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate

[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate (PubChem CID 139911823) has the molecular formula C36H51F4NO2 and a molecular weight of 605.80 g/mol. Its IUPAC name is [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate
PubChem CID139911823
Molecular FormulaC36H51F4NO2
Molecular Weight605.80 g/mol
Exact Mass605.39
IUPAC Name[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate
SMILESCCCCCCCCCCC1CCN(c2ccc(C(=O)Oc3ccc([C@H](CCCCCC)C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C36H51F4NO2/c1-3-5-7-9-10-11-12-13-15-28-23-25-41(26-24-28)30-19-17-29(18-20-30)35(42)43-31-21-22-32(34(37)27-31)33(36(38,39)40)16-14-8-6-4-2/h17-22,27-28,33H,3-16,23-26H2,1-2H3/t33-/m0/s1
InChIKeyJBUSELROIRQQEC-XIFFEERXSA-N
XLogP11.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid
CID 160576404
[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 22089413
4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
CID 70190504
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate?
The IUPAC name of [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate (CID 139911823) is [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate.
What is the SMILES notation for [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate?
The canonical SMILES for [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate is CCCCCCCCCCC1CCN(c2ccc(C(=O)Oc3ccc([C@H](CCCCCC)C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate?
The InChIKey is JBUSELROIRQQEC-XIFFEERXSA-N. The full InChI is InChI=1S/C36H51F4NO2/c1-3-5-7-9-10-11-12-13-15-28-23-25-41(26-24-28)30-19-17-29(18-20-30)35(42)43-31-21-22-32(34(37)27-31)33(36(38,39)40)16-14-8-6-4-2/h17-22,27-28,33H,3-16,23-26H2,1-2H3/t33-/m0/s1.
What are the key properties of [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate?
[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate has a molecular weight of 605.80 g/mol, XLogP of 11.41, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate is sourced from PubChem (CID 139911823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).