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

C27H19F4N3OS — CID 90094799

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol
SMILESCc1cc(-c2ncc(NCc3ccc(O)c(C(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H19F4N3OS/c1-15-8-18(3-5-22(15)28)26-20(17-4-6-23-25(10-17)36-14-34-23)11-19(13-33-26)32-12-16-2-7-24(35)21(9-16)27(29,30)31/h2-11,13-14,32,35H,12H2,1H3
InChIKeyXYMKDIDOFBQGRN-UHFFFAOYSA-N
MW509.53 g/mol
LogP7.81
Rot. Bonds5

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

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol (PubChem CID 90094799) has the molecular formula C27H19F4N3OS and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol
PubChem CID90094799
Molecular FormulaC27H19F4N3OS
Molecular Weight509.53 g/mol
Exact Mass509.12
IUPAC Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol
SMILESCc1cc(-c2ncc(NCc3ccc(O)c(C(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H19F4N3OS/c1-15-8-18(3-5-22(15)28)26-20(17-4-6-23-25(10-17)36-14-34-23)11-19(13-33-26)32-12-16-2-7-24(35)21(9-16)27(29,30)31/h2-11,13-14,32,35H,12H2,1H3
InChIKeyXYMKDIDOFBQGRN-UHFFFAOYSA-N
XLogP7.81
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)phenol?
The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol (CID 90094799) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol is Cc1cc(-c2ncc(NCc3ccc(O)c(C(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-(trifluoromethyl)phenol?
The InChIKey is XYMKDIDOFBQGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3OS/c1-15-8-18(3-5-22(15)28)26-20(17-4-6-23-25(10-17)36-14-34-23)11-19(13-33-26)32-12-16-2-7-24(35)21(9-16)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-(trifluoromethyl)phenol?
4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol has a molecular weight of 509.53 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(trifluoromethyl)phenol is sourced from PubChem (CID 90094799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).