5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol

C21H21F4NO2S — CID 66689881

IUPAC5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CC(C)(O)Cc1cc2cnccc2s1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2S/c1-19(27,10-15-8-13-11-26-7-6-18(13)29-15)12-20(2,21(23,24)25)16-9-14(22)4-5-17(16)28-3/h4-9,11,27H,10,12H2,1-3H3
InChIKeyVZYGFVQRCZAZQY-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.65
Rot. Bonds6

About 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol

5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol (PubChem CID 66689881) has the molecular formula C21H21F4NO2S and a molecular weight of 427.46 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol
PubChem CID66689881
Molecular FormulaC21H21F4NO2S
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CC(C)(O)Cc1cc2cnccc2s1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2S/c1-19(27,10-15-8-13-11-26-7-6-18(13)29-15)12-20(2,21(23,24)25)16-9-14(22)4-5-17(16)28-3/h4-9,11,27H,10,12H2,1-3H3
InChIKeyVZYGFVQRCZAZQY-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 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol?
The IUPAC name of 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol (CID 66689881) is 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol.
What is the SMILES notation for 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol?
The canonical SMILES for 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol is COc1ccc(F)cc1C(C)(CC(C)(O)Cc1cc2cnccc2s1)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol?
The InChIKey is VZYGFVQRCZAZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S/c1-19(27,10-15-8-13-11-26-7-6-18(13)29-15)12-20(2,21(23,24)25)16-9-14(22)4-5-17(16)28-3/h4-9,11,27H,10,12H2,1-3H3.
What are the key properties of 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol?
5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-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 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol is sourced from PubChem (CID 66689881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).