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

C25H27F6N3O5S2 — CID 121303242

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

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide (PubChem CID 121303242) has the molecular formula C25H27F6N3O5S2 and a molecular weight of 627.63 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 121303242
• Molecular Formula: C25H27F6N3O5S2
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.13
• IUPAC Name: 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NC2CC(S(C)(=O)=O)C2)nc1C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C25H27F6N3O5S2/c1-12-9-14(23(37,24(26,27)28)25(29,30)31)6-7-17(12)19-18(22(36)34-8-4-5-13(34)2)33-21(40-19)20(35)32-15-10-16(11-15)41(3,38)39/h6-7,9,13,15-16,37H,4-5,8,10-11H2,1-3H3,(H,32,35)/t13-,15?,16?/m0/s1
• InChIKey: FCWIQPVLTYTNDQ-JEYLPNPQSA-N
• XLogP: 4.36
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide (CID 121303242) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NC2CC(S(C)(=O)=O)C2)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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide?

The InChIKey is FCWIQPVLTYTNDQ-JEYLPNPQSA-N. The full InChI is InChI=1S/C25H27F6N3O5S2/c1-12-9-14(23(37,24(26,27)28)25(29,30)31)6-7-17(12)19-18(22(36)34-8-4-5-13(34)2)33-21(40-19)20(35)32-15-10-16(11-15)41(3,38)39/h6-7,9,13,15-16,37H,4-5,8,10-11H2,1-3H3,(H,32,35)/t13-,15?,16?/m0/s1.

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

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide has a molecular weight of 627.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).