4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol

C39H41F7N2O3S — CID 159093792

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1ccccn1)C(F)(F)F)c1ccccc1.Cc1ccc2sc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)nc2c1
InChIInChI=1S/C21H21F4NO2S.C18H20F3NO/c1-12-4-7-17-15(8-12)26-18(29-17)10-20(28,21(23,24)25)11-19(2,3)14-9-13(22)5-6-16(14)27;1-16(2,14-8-4-3-5-9-14)13-17(23,18(19,20)21)12-15-10-6-7-11-22-15/h4-9,27-28H,10-11H2,1-3H3;3-11,23H,12-13H2,1-2H3
InChIKeyKCKBUEWWAXURHT-UHFFFAOYSA-N
MW750.82 g/mol
LogP9.94
Rot. Bonds10

About 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 159093792) has the molecular formula C39H41F7N2O3S and a molecular weight of 750.82 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol
PubChem CID159093792
Molecular FormulaC39H41F7N2O3S
Molecular Weight750.82 g/mol
Exact Mass750.27
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1ccccn1)C(F)(F)F)c1ccccc1.Cc1ccc2sc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)nc2c1
InChIInChI=1S/C21H21F4NO2S.C18H20F3NO/c1-12-4-7-17-15(8-12)26-18(29-17)10-20(28,21(23,24)25)11-19(2,3)14-9-13(22)5-6-16(14)27;1-16(2,14-8-4-3-5-9-14)13-17(23,18(19,20)21)12-15-10-6-7-11-22-15/h4-9,27-28H,10-11H2,1-3H3;3-11,23H,12-13H2,1-2H3
InChIKeyKCKBUEWWAXURHT-UHFFFAOYSA-N
XLogP9.94
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.82
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol with MolForge

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Related Compounds

4-Fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol
CID 10238105
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
4-Fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 11546094
3-[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol
CID 90094594
2-Tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1,3-benzothiazol-4-ol
CID 172094110
2-Tert-butyl-5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1,3-benzothiazol-4-ol
CID 172094117
5-[3-(4-Tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1,3-benzothiazol-4-ol
CID 172094224
5-[3-[4-(2,2-Dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1,3-benzothiazol-4-ol
CID 172094335
4-Tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol;platinum
CID 177110885
2-(1,3-Benzothiazol-2-yl)-4-[bis(pyridin-2-ylmethyl)amino]phenol
CID 168340882
1-[[5-(1,3-Benzothiazol-2-yl)-2-hydroxyphenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 136152094
2-(1,3-Benzothiazol-2-yl)-4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenol
CID 136207788

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol (CID 159093792) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol is CC(C)(CC(O)(Cc1ccccn1)C(F)(F)F)c1ccccc1.Cc1ccc2sc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)nc2c1.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is KCKBUEWWAXURHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S.C18H20F3NO/c1-12-4-7-17-15(8-12)26-18(29-17)10-20(28,21(23,24)25)11-19(2,3)14-9-13(22)5-6-16(14)27;1-16(2,14-8-4-3-5-9-14)13-17(23,18(19,20)21)12-15-10-6-7-11-22-15/h4-9,27-28H,10-11H2,1-3H3;3-11,23H,12-13H2,1-2H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 750.82 g/mol, XLogP of 9.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 159093792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).