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

C25H22F3N3O2S — CID 18532948

IUPAC1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
SMILESOC(CNCCOc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)c1cccnc1
InChIInChI=1S/C25H22F3N3O2S/c26-25(27,28)20-8-6-17(7-9-20)24-31-22(16-34-24)18-3-1-5-21(13-18)33-12-11-30-15-23(32)19-4-2-10-29-14-19/h1-10,13-14,16,23,30,32H,11-12,15H2
InChIKeyNNOLIJHEXXLPQT-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.59
Rot. Bonds9

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

1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol (PubChem CID 18532948) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
PubChem CID18532948
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
SMILESOC(CNCCOc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)c1cccnc1
InChIInChI=1S/C25H22F3N3O2S/c26-25(27,28)20-8-6-17(7-9-20)24-31-22(16-34-24)18-3-1-5-21(13-18)33-12-11-30-15-23(32)19-4-2-10-29-14-19/h1-10,13-14,16,23,30,32H,11-12,15H2
InChIKeyNNOLIJHEXXLPQT-UHFFFAOYSA-N
XLogP5.59
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
The IUPAC name of 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol (CID 18532948) is 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
The canonical SMILES for 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol is OC(CNCCOc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
The InChIKey is NNOLIJHEXXLPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-8-6-17(7-9-20)24-31-22(16-34-24)18-3-1-5-21(13-18)33-12-11-30-15-23(32)19-4-2-10-29-14-19/h1-10,13-14,16,23,30,32H,11-12,15H2.
What are the key properties of 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-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 1-pyridin-3-yl-2-[2-[3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 18532948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).