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

C21H21F4NO2S — CID 66689882

IUPAC1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CF)CC(O)(Cc1cc2cnccc2s1)C(F)F
InChIInChI=1S/C21H21F4NO2S/c1-20(12-22,16-8-14(23)3-4-17(16)28-2)11-21(27,19(24)25)9-15-7-13-10-26-6-5-18(13)29-15/h3-8,10,19,27H,9,11-12H2,1-2H3
InChIKeyKVHXMLCWCHDUNP-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.30
Rot. Bonds8

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

1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 66689882) has the molecular formula C21H21F4NO2S and a molecular weight of 427.46 g/mol. Its IUPAC name is 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID66689882
Molecular FormulaC21H21F4NO2S
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CF)CC(O)(Cc1cc2cnccc2s1)C(F)F
InChIInChI=1S/C21H21F4NO2S/c1-20(12-22,16-8-14(23)3-4-17(16)28-2)11-21(27,19(24)25)9-15-7-13-10-26-6-5-18(13)29-15/h3-8,10,19,27H,9,11-12H2,1-2H3
InChIKeyKVHXMLCWCHDUNP-UHFFFAOYSA-N
XLogP5.30
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol (CID 66689882) is 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol is COc1ccc(F)cc1C(C)(CF)CC(O)(Cc1cc2cnccc2s1)C(F)F.
What is the InChIKey of 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is KVHXMLCWCHDUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S/c1-20(12-22,16-8-14(23)3-4-17(16)28-2)11-21(27,19(24)25)9-15-7-13-10-26-6-5-18(13)29-15/h3-8,10,19,27H,9,11-12H2,1-2H3.
What are the key properties of 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 427.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 66689882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).