2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol

C19H11F6N5OS2 — CID 162757676

About 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol

2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (PubChem CID 162757676) has the molecular formula C19H11F6N5OS2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
• PubChem CID: 162757676
• Molecular Formula: C19H11F6N5OS2
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.03
• IUPAC Name: 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
• SMILES: Cc1nc(CNc2ncc(C(F)(F)F)cn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
• InChI: InChI=1S/C19H11F6N5OS2/c1-7-16(11-6-32-17(30-11)9-2-10(20)15(31)14(22)13(9)21)33-12(29-7)5-28-18-26-3-8(4-27-18)19(23,24)25/h2-4,6,31H,5H2,1H3,(H,26,27,28)
• InChIKey: LFOKRIBLPIJERE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 83.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?

The IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (CID 162757676) is 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol.

What is the SMILES notation for 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?

The canonical SMILES for 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is Cc1nc(CNc2ncc(C(F)(F)F)cn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.

What is the InChIKey of 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?

The InChIKey is LFOKRIBLPIJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5OS2/c1-7-16(11-6-32-17(30-11)9-2-10(20)15(31)14(22)13(9)21)33-12(29-7)5-28-18-26-3-8(4-27-18)19(23,24)25/h2-4,6,31H,5H2,1H3,(H,26,27,28).

What are the key properties of 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?

2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol has a molecular weight of 503.45 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 162757676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).