[2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate

C32H39F8NO2 — CID 87190480

IUPAC[2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
SMILESCC(=O)OC1C(F)(F)CC(c2ccc(C(F)(F)F)cc2)N(CCCC(C)(C)C)C1(c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C32H39F8NO2/c1-20(42)43-26-29(33,34)19-25(21-9-11-23(12-10-21)31(35,36)37)41(18-8-17-27(2,3)4)30(26,28(5,6)7)22-13-15-24(16-14-22)32(38,39)40/h9-16,25-26H,8,17-19H2,1-7H3
InChIKeyQLLBDLXTNBTAQB-UHFFFAOYSA-N
MW621.65 g/mol
LogP9.81
Rot. Bonds6

About [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate

[2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate (PubChem CID 87190480) has the molecular formula C32H39F8NO2 and a molecular weight of 621.65 g/mol. Its IUPAC name is [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
PubChem CID87190480
Molecular FormulaC32H39F8NO2
Molecular Weight621.65 g/mol
Exact Mass621.29
IUPAC Name[2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
SMILESCC(=O)OC1C(F)(F)CC(c2ccc(C(F)(F)F)cc2)N(CCCC(C)(C)C)C1(c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C32H39F8NO2/c1-20(42)43-26-29(33,34)19-25(21-9-11-23(12-10-21)31(35,36)37)41(18-8-17-27(2,3)4)30(26,28(5,6)7)22-13-15-24(16-14-22)32(38,39)40/h9-16,25-26H,8,17-19H2,1-7H3
InChIKeyQLLBDLXTNBTAQB-UHFFFAOYSA-N
XLogP9.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?
The IUPAC name of [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate (CID 87190480) is [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate.
What is the SMILES notation for [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?
The canonical SMILES for [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate is CC(=O)OC1C(F)(F)CC(c2ccc(C(F)(F)F)cc2)N(CCCC(C)(C)C)C1(c1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?
The InChIKey is QLLBDLXTNBTAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F8NO2/c1-20(42)43-26-29(33,34)19-25(21-9-11-23(12-10-21)31(35,36)37)41(18-8-17-27(2,3)4)30(26,28(5,6)7)22-13-15-24(16-14-22)32(38,39)40/h9-16,25-26H,8,17-19H2,1-7H3.
What are the key properties of [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?
[2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate has a molecular weight of 621.65 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(4,4-dimethylpentyl)-4,4-difluoro-2,6-bis[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate is sourced from PubChem (CID 87190480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).