1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C25H25F6N3O5S — CID 121303138

About 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 121303138) has the molecular formula C25H25F6N3O5S and a molecular weight of 593.55 g/mol. Its IUPAC name is 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 121303138
• Molecular Formula: C25H25F6N3O5S
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.14
• IUPAC Name: 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(C(=O)O)CC2)nc1C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C25H25F6N3O5S/c1-12-10-14(23(39,24(26,27)28)25(29,30)31)5-6-15(12)17-16(20(36)34-9-3-4-13(34)2)33-19(40-17)18(35)32-11-22(7-8-22)21(37)38/h5-6,10,13,39H,3-4,7-9,11H2,1-2H3,(H,32,35)(H,37,38)/t13-/m0/s1
• InChIKey: CAVQTGLUPXIAMJ-ZDUSSCGKSA-N
• XLogP: 4.65
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 121303138) is 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

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

What is the InChIKey of 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is CAVQTGLUPXIAMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25F6N3O5S/c1-12-10-14(23(39,24(26,27)28)25(29,30)31)5-6-15(12)17-16(20(36)34-9-3-4-13(34)2)33-19(40-17)18(35)32-11-22(7-8-22)21(37)38/h5-6,10,13,39H,3-4,7-9,11H2,1-2H3,(H,32,35)(H,37,38)/t13-/m0/s1.

What are the key properties of 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 593.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121303138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).