4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol

C27H19F4N3O2S — CID 90094694

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol
SMILESCc1cc(-c2ncc(NCc3ccc(O)c(OC(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H19F4N3O2S/c1-15-8-18(3-5-21(15)28)26-20(17-4-6-22-25(10-17)37-14-34-22)11-19(13-33-26)32-12-16-2-7-23(35)24(9-16)36-27(29,30)31/h2-11,13-14,32,35H,12H2,1H3
InChIKeyHLXMGEDQQWRDPA-UHFFFAOYSA-N
MW525.53 g/mol
LogP7.69
Rot. Bonds6

About 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol (PubChem CID 90094694) has the molecular formula C27H19F4N3O2S and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol
PubChem CID90094694
Molecular FormulaC27H19F4N3O2S
Molecular Weight525.53 g/mol
Exact Mass525.11
IUPAC Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol
SMILESCc1cc(-c2ncc(NCc3ccc(O)c(OC(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H19F4N3O2S/c1-15-8-18(3-5-21(15)28)26-20(17-4-6-22-25(10-17)37-14-34-22)11-19(13-33-26)32-12-16-2-7-23(35)24(9-16)36-27(29,30)31/h2-11,13-14,32,35H,12H2,1H3
InChIKeyHLXMGEDQQWRDPA-UHFFFAOYSA-N
XLogP7.69
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol?
The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol (CID 90094694) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol.
What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol?
The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol is Cc1cc(-c2ncc(NCc3ccc(O)c(OC(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol?
The InChIKey is HLXMGEDQQWRDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3O2S/c1-15-8-18(3-5-21(15)28)26-20(17-4-6-22-25(10-17)37-14-34-22)11-19(13-33-26)32-12-16-2-7-23(35)24(9-16)36-27(29,30)31/h2-11,13-14,32,35H,12H2,1H3.
What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol?
4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol has a molecular weight of 525.53 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethoxy)phenol is sourced from PubChem (CID 90094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).