2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C44H40F6N6O4S2 — CID 158026554

IUPAC2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/2C22H20F3N3O2S/c2*23-22(24,25)15-9-10-17(26-12-15)21-27-18(14-31-21)19-8-4-5-11-28(19)20(29)13-30-16-6-2-1-3-7-16/h2*1-3,6-7,9-10,12,14,19H,4-5,8,11,13H2/t2*19-/m11/s1
InChIKeyFGRAZPMSKILLLX-ARRWCHTLSA-N
MW894.96 g/mol
LogP10.71
Rot. Bonds10

About 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 158026554) has the molecular formula C44H40F6N6O4S2 and a molecular weight of 894.96 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID158026554
Molecular FormulaC44H40F6N6O4S2
Molecular Weight894.96 g/mol
Exact Mass894.25
IUPAC Name2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/2C22H20F3N3O2S/c2*23-22(24,25)15-9-10-17(26-12-15)21-27-18(14-31-21)19-8-4-5-11-28(19)20(29)13-30-16-6-2-1-3-7-16/h2*1-3,6-7,9-10,12,14,19H,4-5,8,11,13H2/t2*19-/m11/s1
InChIKeyFGRAZPMSKILLLX-ARRWCHTLSA-N
XLogP10.71
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.96
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 158026554) is 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is FGRAZPMSKILLLX-ARRWCHTLSA-N. The full InChI is InChI=1S/2C22H20F3N3O2S/c2*23-22(24,25)15-9-10-17(26-12-15)21-27-18(14-31-21)19-8-4-5-11-28(19)20(29)13-30-16-6-2-1-3-7-16/h2*1-3,6-7,9-10,12,14,19H,4-5,8,11,13H2/t2*19-/m11/s1.
What are the key properties of 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 894.96 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 158026554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).