(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol

C25H21ClF3N3O2S — CID 87975624

About (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol

(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol (PubChem CID 87975624) has the molecular formula C25H21ClF3N3O2S and a molecular weight of 519.98 g/mol. Its IUPAC name is (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

• Compound Name: (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
• PubChem CID: 87975624
• Molecular Formula: C25H21ClF3N3O2S
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.10
• IUPAC Name: (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
• SMILES: O[C@@H](CNCCOc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1)c1ccc(Cl)nc1
• InChI: InChI=1S/C25H21ClF3N3O2S/c26-23-10-5-18(13-31-23)22(33)14-30-11-12-34-20-8-3-16(4-9-20)21-15-35-24(32-21)17-1-6-19(7-2-17)25(27,28)29/h1-10,13,15,22,30,33H,11-12,14H2/t22-/m0/s1
• InChIKey: VJIZQNDWUOUTAE-QFIPXVFZSA-N
• XLogP: 6.25
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?

The IUPAC name of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol (CID 87975624) is (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol.

What is the SMILES notation for (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?

The canonical SMILES for (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol is O[C@@H](CNCCOc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1)c1ccc(Cl)nc1.

What is the InChIKey of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?

The InChIKey is VJIZQNDWUOUTAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S/c26-23-10-5-18(13-31-23)22(33)14-30-11-12-34-20-8-3-16(4-9-20)21-15-35-24(32-21)17-1-6-19(7-2-17)25(27,28)29/h1-10,13,15,22,30,33H,11-12,14H2/t22-/m0/s1.

What are the key properties of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?

(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol has a molecular weight of 519.98 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 87975624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).