5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C25H27F6N3O3S — CID 121307780

About 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 121307780) has the molecular formula C25H27F6N3O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 121307780
• Molecular Formula: C25H27F6N3O3S
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.17
• IUPAC Name: 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(C)CC2)nc1C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C25H27F6N3O3S/c1-13-11-15(23(37,24(26,27)28)25(29,30)31)6-7-16(13)18-17(21(36)34-10-4-5-14(34)2)33-20(38-18)19(35)32-12-22(3)8-9-22/h6-7,11,14,37H,4-5,8-10,12H2,1-3H3,(H,32,35)/t14-/m0/s1
• InChIKey: CADADKWETGJRPF-AWEZNQCLSA-N
• XLogP: 5.59
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 121307780) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(C)CC2)nc1C(=O)N1CCC[C@@H]1C.

What is the InChIKey of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is CADADKWETGJRPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F6N3O3S/c1-13-11-15(23(37,24(26,27)28)25(29,30)31)6-7-16(13)18-17(21(36)34-10-4-5-14(34)2)33-20(38-18)19(35)32-12-22(3)8-9-22/h6-7,11,14,37H,4-5,8-10,12H2,1-3H3,(H,32,35)/t14-/m0/s1.

What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121307780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).