5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C22H19Cl2F8N3O4S — CID 121303214

About 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 121303214) has the molecular formula C22H19Cl2F8N3O4S and a molecular weight of 644.37 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 121303214
• Molecular Formula: C22H19Cl2F8N3O4S
• Molecular Weight: 644.37 g/mol
• Exact Mass: 643.03
• IUPAC Name: 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)C2)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1
• InChI: InChI=1S/C22H19Cl2F8N3O4S/c1-18(2,38)7-33-15(36)16-34-13(17(37)35-6-5-19(25,26)8-35)14(40-16)9-3-4-10(12(24)11(9)23)20(39,21(27,28)29)22(30,31)32/h3-4,38-39H,5-8H2,1-2H3,(H,33,36)
• InChIKey: OSUBCIPDHTWSDM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.37
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 121303214) is 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)C2)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1.

What is the InChIKey of 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is OSUBCIPDHTWSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F8N3O4S/c1-18(2,38)7-33-15(36)16-34-13(17(37)35-6-5-19(25,26)8-35)14(40-16)9-3-4-10(12(24)11(9)23)20(39,21(27,28)29)22(30,31)32/h3-4,38-39H,5-8H2,1-2H3,(H,33,36).

What are the key properties of 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 644.37 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).