[2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

C25H24F9N3O5S — CID 121303361

About [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

[2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 121303361) has the molecular formula C25H24F9N3O5S and a molecular weight of 649.53 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• PubChem CID: 121303361
• Molecular Formula: C25H24F9N3O5S
• Molecular Weight: 649.53 g/mol
• Exact Mass: 649.13
• IUPAC Name: [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• SMILES: CC1CCCN1C(=O)c1nc(C(=O)N2C[C@H](O)C[C@H](O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H24F9N3O5S/c1-11-3-2-6-37(11)20(40)17-18(43-19(35-17)21(41)36-9-13(38)8-14(39)10-36)15-5-4-12(7-16(15)23(26,27)28)22(42,24(29,30)31)25(32,33)34/h4-5,7,11,13-14,38-39,42H,2-3,6,8-10H2,1H3/t11?,13-,14+
• InChIKey: QKEHLMDMDOASCO-QXMXGUDHSA-N
• XLogP: 4.33
• TPSA: 114.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.53
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The IUPAC name of [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 121303361) is [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The canonical SMILES for [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1nc(C(=O)N2C[C@H](O)C[C@H](O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The InChIKey is QKEHLMDMDOASCO-QXMXGUDHSA-N. The full InChI is InChI=1S/C25H24F9N3O5S/c1-11-3-2-6-37(11)20(40)17-18(43-19(35-17)21(41)36-9-13(38)8-14(39)10-36)15-5-4-12(7-16(15)23(26,27)28)22(42,24(29,30)31)25(32,33)34/h4-5,7,11,13-14,38-39,42H,2-3,6,8-10H2,1H3/t11?,13-,14+.

What are the key properties of [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

[2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 649.53 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R,5S)-3,5-dihydroxypiperidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 121303361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).