2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C22H20F3N3O2S — CID 67376555

IUPAC2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCc1nc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c(F)c(F)c1F
InChIInChI=1S/C22H20F3N3O2S/c1-13-18(23)19(24)20(25)21(26-13)22-27-15(12-31-22)16-9-5-6-10-28(16)17(29)11-30-14-7-3-2-4-8-14/h2-4,7-8,12,16H,5-6,9-11H2,1H3/t16-/m1/s1
InChIKeyYNDWTHNYTNAPAC-MRXNPFEDSA-N
MW447.48 g/mol
LogP5.06
Rot. Bonds5

About 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 67376555) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID67376555
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCc1nc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c(F)c(F)c1F
InChIInChI=1S/C22H20F3N3O2S/c1-13-18(23)19(24)20(25)21(26-13)22-27-15(12-31-22)16-9-5-6-10-28(16)17(29)11-30-14-7-3-2-4-8-14/h2-4,7-8,12,16H,5-6,9-11H2,1H3/t16-/m1/s1
InChIKeyYNDWTHNYTNAPAC-MRXNPFEDSA-N
XLogP5.06
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 67376555) is 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is Cc1nc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c(F)c(F)c1F.
What is the InChIKey of 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is YNDWTHNYTNAPAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c1-13-18(23)19(24)20(25)21(26-13)22-27-15(12-31-22)16-9-5-6-10-28(16)17(29)11-30-14-7-3-2-4-8-14/h2-4,7-8,12,16H,5-6,9-11H2,1H3/t16-/m1/s1.
What are the key properties of 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 447.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2R)-2-[2-(3,4,5-trifluoro-6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).