tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate

C32H41F11O6 — CID 23520732

IUPACtert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate
SMILESCC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C32H41F11O6/c1-15(17-7-9-19(10-8-17)26(6,46)30(35,36)37)13-27(31(38,39)40,24(45)49-25(3,4)5)14-22-16(2)20-11-18(22)12-21(20)23(44)28(33,34)29(47,48)32(41,42)43/h7-10,15-16,18,20-23,44,46-48H,11-14H2,1-6H3
InChIKeyRHCJBPANXWHSGY-UHFFFAOYSA-N
MW730.65 g/mol
LogP7.38
Rot. Bonds10

About tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate

tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate (PubChem CID 23520732) has the molecular formula C32H41F11O6 and a molecular weight of 730.65 g/mol. Its IUPAC name is tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate
PubChem CID23520732
Molecular FormulaC32H41F11O6
Molecular Weight730.65 g/mol
Exact Mass730.27
IUPAC Nametert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate
SMILESCC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C32H41F11O6/c1-15(17-7-9-19(10-8-17)26(6,46)30(35,36)37)13-27(31(38,39)40,24(45)49-25(3,4)5)14-22-16(2)20-11-18(22)12-21(20)23(44)28(33,34)29(47,48)32(41,42)43/h7-10,15-16,18,20-23,44,46-48H,11-14H2,1-6H3
InChIKeyRHCJBPANXWHSGY-UHFFFAOYSA-N
XLogP7.38
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.65
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate (CID 23520732) is tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate is CC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate?
The InChIKey is RHCJBPANXWHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F11O6/c1-15(17-7-9-19(10-8-17)26(6,46)30(35,36)37)13-27(31(38,39)40,24(45)49-25(3,4)5)14-22-16(2)20-11-18(22)12-21(20)23(44)28(33,34)29(47,48)32(41,42)43/h7-10,15-16,18,20-23,44,46-48H,11-14H2,1-6H3.
What are the key properties of tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate?
tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate has a molecular weight of 730.65 g/mol, XLogP of 7.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 23520732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).