5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide

C25H26Cl2F7N3O3S — CID 121307642

About 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide

5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide (PubChem CID 121307642) has the molecular formula C25H26Cl2F7N3O3S and a molecular weight of 652.46 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 121307642
• Molecular Formula: C25H26Cl2F7N3O3S
• Molecular Weight: 652.46 g/mol
• Exact Mass: 651.10
• IUPAC Name: 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide
• SMILES: CC(C)(O)CCNC(=O)c1nc(C(=O)N2CCC(F)CC2)c(-c2ccc(C(C)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1
• InChI: InChI=1S/C25H26Cl2F7N3O3S/c1-22(2,40)8-9-35-19(38)20-36-17(21(39)37-10-6-12(28)7-11-37)18(41-20)13-4-5-14(16(27)15(13)26)23(3,24(29,30)31)25(32,33)34/h4-5,12,40H,6-11H2,1-3H3,(H,35,38)
• InChIKey: NKXFQLQAEALTIN-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.46
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide (CID 121307642) is 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide is CC(C)(O)CCNC(=O)c1nc(C(=O)N2CCC(F)CC2)c(-c2ccc(C(C)(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-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide?

The InChIKey is NKXFQLQAEALTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F7N3O3S/c1-22(2,40)8-9-35-19(38)20-36-17(21(39)37-10-6-12(28)7-11-37)18(41-20)13-4-5-14(16(27)15(13)26)23(3,24(29,30)31)25(32,33)34/h4-5,12,40H,6-11H2,1-3H3,(H,35,38).

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

5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide has a molecular weight of 652.46 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylpropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121307642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).