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

C25H22F3N3O2S — CID 10116979

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

(1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol (PubChem CID 10116979) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

• Compound Name: (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol
• PubChem CID: 10116979
• Molecular Formula: C25H22F3N3O2S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.14
• IUPAC Name: (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol
• SMILES: O[C@@H](CNCCOc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1)c1cccnc1
• InChI: InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-7-3-17(4-8-20)22-16-34-24(31-22)18-5-9-21(10-6-18)33-13-12-30-15-23(32)19-2-1-11-29-14-19/h1-11,14,16,23,30,32H,12-13,15H2/t23-/m0/s1
• InChIKey: MMILFFJNGQLORQ-QHCPKHFHSA-N
• XLogP: 5.59
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol (CID 10116979) is (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol.

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

The canonical SMILES for (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol is O[C@@H](CNCCOc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1)c1cccnc1.

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

The InChIKey is MMILFFJNGQLORQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-7-3-17(4-8-20)22-16-34-24(31-22)18-5-9-21(10-6-18)33-13-12-30-15-23(32)19-2-1-11-29-14-19/h1-11,14,16,23,30,32H,12-13,15H2/t23-/m0/s1.

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

(1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol has a molecular weight of 485.53 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 10116979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).