1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol

C21H21F4NO2S — CID 11589982

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2S/c1-19(2,16-9-14(22)4-5-17(16)28-3)12-20(27,21(23,24)25)10-15-8-13-6-7-26-11-18(13)29-15/h4-9,11,27H,10,12H2,1-3H3
InChIKeyORHHWJMIJCSUTC-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.65
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 11589982) has the molecular formula C21H21F4NO2S and a molecular weight of 427.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID11589982
Molecular FormulaC21H21F4NO2S
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2S/c1-19(2,16-9-14(22)4-5-17(16)28-3)12-20(27,21(23,24)25)10-15-8-13-6-7-26-11-18(13)29-15/h4-9,11,27H,10,12H2,1-3H3
InChIKeyORHHWJMIJCSUTC-UHFFFAOYSA-N
XLogP5.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (CID 11589982) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is ORHHWJMIJCSUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S/c1-19(2,16-9-14(22)4-5-17(16)28-3)12-20(27,21(23,24)25)10-15-8-13-6-7-26-11-18(13)29-15/h4-9,11,27H,10,12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 427.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11589982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).