(2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

C24H25F4N3O2S — CID 71812416

About (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

(2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 71812416) has the molecular formula C24H25F4N3O2S and a molecular weight of 495.54 g/mol. Its IUPAC name is (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
• PubChem CID: 71812416
• Molecular Formula: C24H25F4N3O2S
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.16
• IUPAC Name: (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
• SMILES: OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1
• InChI: InChI=1S/C24H25F4N3O2S/c25-22-19(2-1-3-20(22)24(26,27)28)21-14-34-23(30-21)29-16-6-4-15(5-7-16)8-10-31-11-9-18(33)12-17(31)13-32/h1-7,14,17-18,32-33H,8-13H2,(H,29,30)/t17-,18+/m1/s1
• InChIKey: HLECVOVYAFPDGC-MSOLQXFVSA-N
• XLogP: 5.07
• TPSA: 68.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?

The IUPAC name of (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 71812416) is (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

What is the SMILES notation for (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?

The canonical SMILES for (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1.

What is the InChIKey of (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?

The InChIKey is HLECVOVYAFPDGC-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H25F4N3O2S/c25-22-19(2-1-3-20(22)24(26,27)28)21-14-34-23(30-21)29-16-6-4-15(5-7-16)8-10-31-11-9-18(33)12-17(31)13-32/h1-7,14,17-18,32-33H,8-13H2,(H,29,30)/t17-,18+/m1/s1.

What are the key properties of (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?

(2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 495.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 71812416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).