5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C77H87F18N11O9S3 — CID 159742393

About 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 159742393) has the molecular formula C77H87F18N11O9S3 and a molecular weight of 1748.78 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-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-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 159742393
• Molecular Formula: C77H87F18N11O9S3
• Molecular Weight: 1748.78 g/mol
• Exact Mass: 1747.56
• IUPAC Name: 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(O)CCCCC2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.[C-]#[N+]c1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C28H33F6N3O3S.C25H26F6N4O3S.C24H28F6N4O3S/c1-16-14-18(25(3,27(29,30)31)28(32,33)34)9-10-19(16)21-20(24(39)37-13-7-8-17(37)2)36-23(41-21)22(38)35-15-26(40)11-5-4-6-12-26;1-13-7-6-10-35(13)21(37)17-18(39-20(34-17)19(36)33-12-22(2,3)38)15-9-8-14(11-16(15)32-5)23(4,24(26,27)28)25(29,30)31;1-12-9-15(22(5,23(25,26)27)24(28,29)30)31-10-14(12)17-16(20(36)34-8-6-7-13(34)2)33-19(38-17)18(35)32-11-21(3,4)37/h9-10,14,17,40H,4-8,11-13,15H2,1-3H3,(H,35,38);8-9,11,13,38H,6-7,10,12H2,1-4H3,(H,33,36);9-10,13,37H,6-8,11H2,1-5H3,(H,32,35)/t17-;2*13-/m000/s1
• InChIKey: NCPWPPAGYNQSNR-GUSLOERQSA-N
• XLogP: 17.44
• TPSA: 264.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1748.78
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-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-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 159742393) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-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-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-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-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(O)CCCCC2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.[C-]#[N+]c1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.

What is the InChIKey of 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is NCPWPPAGYNQSNR-GUSLOERQSA-N. The full InChI is InChI=1S/C28H33F6N3O3S.C25H26F6N4O3S.C24H28F6N4O3S/c1-16-14-18(25(3,27(29,30)31)28(32,33)34)9-10-19(16)21-20(24(39)37-13-7-8-17(37)2)36-23(41-21)22(38)35-15-26(40)11-5-4-6-12-26;1-13-7-6-10-35(13)21(37)17-18(39-20(34-17)19(36)33-12-22(2,3)38)15-9-8-14(11-16(15)32-5)23(4,24(26,27)28)25(29,30)31;1-12-9-15(22(5,23(25,26)27)24(28,29)30)31-10-14(12)17-16(20(36)34-8-6-7-13(34)2)33-19(38-17)18(35)32-11-21(3,4)37/h9-10,14,17,40H,4-8,11-13,15H2,1-3H3,(H,35,38);8-9,11,13,38H,6-7,10,12H2,1-4H3,(H,33,36);9-10,13,37H,6-8,11H2,1-5H3,(H,32,35)/t17-;2*13-/m000/s1.

What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 1748.78 g/mol, XLogP of 17.44, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-isocyanophenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-[(1-hydroxycyclohexyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 159742393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).