1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol

C22H23F4NO2S — CID 10310345

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1nc2cc(C)ccc2s1)C(F)(F)F
InChIInChI=1S/C22H23F4NO2S/c1-13-5-8-18-16(9-13)27-19(30-18)11-21(28,22(24,25)26)12-20(2,3)15-10-14(23)6-7-17(15)29-4/h5-10,28H,11-12H2,1-4H3
InChIKeyLZNQYGOSRHQXGG-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.96
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol (PubChem CID 10310345) has the molecular formula C22H23F4NO2S and a molecular weight of 441.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol
PubChem CID10310345
Molecular FormulaC22H23F4NO2S
Molecular Weight441.49 g/mol
Exact Mass441.14
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1nc2cc(C)ccc2s1)C(F)(F)F
InChIInChI=1S/C22H23F4NO2S/c1-13-5-8-18-16(9-13)27-19(30-18)11-21(28,22(24,25)26)12-20(2,3)15-10-14(23)6-7-17(15)29-4/h5-10,28H,11-12H2,1-4H3
InChIKeyLZNQYGOSRHQXGG-UHFFFAOYSA-N
XLogP5.96
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.96
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-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol (CID 10310345) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1nc2cc(C)ccc2s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol?
The InChIKey is LZNQYGOSRHQXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO2S/c1-13-5-8-18-16(9-13)27-19(30-18)11-21(28,22(24,25)26)12-20(2,3)15-10-14(23)6-7-17(15)29-4/h5-10,28H,11-12H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol has a molecular weight of 441.49 g/mol, XLogP of 5.96, 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-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 10310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).