carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide

C26H29F6N3O5S — CID 161372541

About carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide

carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide (PubChem CID 161372541) has the molecular formula C26H29F6N3O5S and a molecular weight of 609.59 g/mol. Its IUPAC name is carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide.

Molecular Properties

• Compound Name: carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide
• PubChem CID: 161372541
• Molecular Formula: C26H29F6N3O5S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.17
• IUPAC Name: carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide
• SMILES: Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)C)nc1C(=O)N1CCC[C@@H]1C.O=C=O
• InChI: InChI=1S/C25H29F6N3O3S.CO2/c1-13-11-15(23(37,24(26,27)28)25(29,30)31)8-9-16(13)18-17(21(36)34-10-6-7-14(34)2)33-20(38-18)19(35)32-12-22(3,4)5;2-1-3/h8-9,11,14,37H,6-7,10,12H2,1-5H3,(H,32,35);/t14-;/m0./s1
• InChIKey: VQQOKBYVWJUPRB-UQKRIMTDSA-N
• XLogP: 5.25
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide?

The IUPAC name of carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide (CID 161372541) is carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide.

What is the SMILES notation for carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide?

The canonical SMILES for carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)C)nc1C(=O)N1CCC[C@@H]1C.O=C=O.

What is the InChIKey of carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide?

The InChIKey is VQQOKBYVWJUPRB-UQKRIMTDSA-N. The full InChI is InChI=1S/C25H29F6N3O3S.CO2/c1-13-11-15(23(37,24(26,27)28)25(29,30)31)8-9-16(13)18-17(21(36)34-10-6-7-14(34)2)33-20(38-18)19(35)32-12-22(3,4)5;2-1-3/h8-9,11,14,37H,6-7,10,12H2,1-5H3,(H,32,35);/t14-;/m0./s1.

What are the key properties of carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide?

carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide has a molecular weight of 609.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-(2,2-dimethylpropyl)-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-carboxamide is sourced from PubChem (CID 161372541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).