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

C23H22F7NO2 — CID 10217411

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C23H22F7NO2/c1-20(2,17-10-15(24)6-7-19(17)33-3)12-21(32,23(28,29)30)11-16-8-13-4-5-14(22(25,26)27)9-18(13)31-16/h4-10,31-32H,11-12H2,1-3H3
InChIKeyNIJXJFCGNYEYSG-UHFFFAOYSA-N
MW477.42 g/mol
LogP6.54
Rot. Bonds6

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

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol (PubChem CID 10217411) has the molecular formula C23H22F7NO2 and a molecular weight of 477.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
PubChem CID10217411
Molecular FormulaC23H22F7NO2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C23H22F7NO2/c1-20(2,17-10-15(24)6-7-19(17)33-3)12-21(32,23(28,29)30)11-16-8-13-4-5-14(22(25,26)27)9-18(13)31-16/h4-10,31-32H,11-12H2,1-3H3
InChIKeyNIJXJFCGNYEYSG-UHFFFAOYSA-N
XLogP6.54
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol (CID 10217411) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol?
The InChIKey is NIJXJFCGNYEYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7NO2/c1-20(2,17-10-15(24)6-7-19(17)33-3)12-21(32,23(28,29)30)11-16-8-13-4-5-14(22(25,26)27)9-18(13)31-16/h4-10,31-32H,11-12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol has a molecular weight of 477.42 g/mol, XLogP of 6.54, 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-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol is sourced from PubChem (CID 10217411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).