1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol

C23H23F4NO2 — CID 10237993

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H23F4NO2/c1-21(2,18-12-16(24)8-9-20(18)30-3)14-22(29,23(25,26)27)13-19-17-7-5-4-6-15(17)10-11-28-19/h4-12,29H,13-14H2,1-3H3
InChIKeyUZRFDVMPHLZXNT-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.59
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol (PubChem CID 10237993) has the molecular formula C23H23F4NO2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol
PubChem CID10237993
Molecular FormulaC23H23F4NO2
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H23F4NO2/c1-21(2,18-12-16(24)8-9-20(18)30-3)14-22(29,23(25,26)27)13-19-17-7-5-4-6-15(17)10-11-28-19/h4-12,29H,13-14H2,1-3H3
InChIKeyUZRFDVMPHLZXNT-UHFFFAOYSA-N
XLogP5.59
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol (CID 10237993) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1nccc2ccccc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol?
The InChIKey is UZRFDVMPHLZXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO2/c1-21(2,18-12-16(24)8-9-20(18)30-3)14-22(29,23(25,26)27)13-19-17-7-5-4-6-15(17)10-11-28-19/h4-12,29H,13-14H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol has a molecular weight of 421.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10237993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).