1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C22H22F5NO2 — CID 10127159

IUPAC1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H22F5NO2/c1-20(2,17-9-14(23)6-7-19(17)30-3)12-21(29,22(25,26)27)11-16-8-13-4-5-15(24)10-18(13)28-16/h4-10,28-29H,11-12H2,1-3H3
InChIKeyKNEYKCUMUCBZNB-UHFFFAOYSA-N
MW427.41 g/mol
LogP5.66
Rot. Bonds6

About 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10127159) has the molecular formula C22H22F5NO2 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10127159
Molecular FormulaC22H22F5NO2
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H22F5NO2/c1-20(2,17-9-14(23)6-7-19(17)30-3)12-21(29,22(25,26)27)11-16-8-13-4-5-15(24)10-18(13)28-16/h4-10,28-29H,11-12H2,1-3H3
InChIKeyKNEYKCUMUCBZNB-UHFFFAOYSA-N
XLogP5.66
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol 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 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10127159) is 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is KNEYKCUMUCBZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5NO2/c1-20(2,17-9-14(23)6-7-19(17)30-3)12-21(29,22(25,26)27)11-16-8-13-4-5-15(24)10-18(13)28-16/h4-10,28-29H,11-12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 427.41 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(6-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10127159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).