[1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate

C37H49F9O5 — CID 58823674

IUPAC[1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(CC(C)(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1(C)C2CC3CC(C2)CC1C3)c1ccc(C(C)(OC(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C37H49F9O5/c1-8-23(24-9-11-25(12-10-24)33(7,35(38,39)40)51-28(47)30(2,3)4)18-31(5,20-50-29(48)34(49,36(41,42)43)37(44,45)46)19-32(6)26-14-21-13-22(16-26)17-27(32)15-21/h9-12,21-23,26-27,49H,8,13-20H2,1-7H3
InChIKeyWLIZGYOVBGMQRW-UHFFFAOYSA-N
MW744.78 g/mol
LogP10.19
Rot. Bonds11

About [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate

[1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 58823674) has the molecular formula C37H49F9O5 and a molecular weight of 744.78 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate
PubChem CID58823674
Molecular FormulaC37H49F9O5
Molecular Weight744.78 g/mol
Exact Mass744.34
IUPAC Name[1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(CC(C)(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1(C)C2CC3CC(C2)CC1C3)c1ccc(C(C)(OC(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C37H49F9O5/c1-8-23(24-9-11-25(12-10-24)33(7,35(38,39)40)51-28(47)30(2,3)4)18-31(5,20-50-29(48)34(49,36(41,42)43)37(44,45)46)19-32(6)26-14-21-13-22(16-26)17-27(32)15-21/h9-12,21-23,26-27,49H,8,13-20H2,1-7H3
InChIKeyWLIZGYOVBGMQRW-UHFFFAOYSA-N
XLogP10.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate (CID 58823674) is [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate is CCC(CC(C)(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1(C)C2CC3CC(C2)CC1C3)c1ccc(C(C)(OC(=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is WLIZGYOVBGMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F9O5/c1-8-23(24-9-11-25(12-10-24)33(7,35(38,39)40)51-28(47)30(2,3)4)18-31(5,20-50-29(48)34(49,36(41,42)43)37(44,45)46)19-32(6)26-14-21-13-22(16-26)17-27(32)15-21/h9-12,21-23,26-27,49H,8,13-20H2,1-7H3.
What are the key properties of [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
[1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 744.78 g/mol, XLogP of 10.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-[4-[5-methyl-5-[(2-methyl-2-adamantyl)methyl]-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyhexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58823674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).