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

C25H25F8N3O3S — CID 121307786

IUPAC5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(C)CC2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C25H25F8N3O3S/c1-12-4-3-9-36(12)21(38)16-17(40-20(35-16)19(37)34-11-22(2)7-8-22)14-6-5-13(10-15(14)18(26)27)23(39,24(28,29)30)25(31,32)33/h5-6,10,12,18,39H,3-4,7-9,11H2,1-2H3,(H,34,37)/t12-/m0/s1
InChIKeySYBDULMWULYGPY-LBPRGKRZSA-N
MW599.54 g/mol
LogP6.21
Rot. Bonds7

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

5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 121307786) has the molecular formula C25H25F8N3O3S and a molecular weight of 599.54 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
PubChem CID121307786
Molecular FormulaC25H25F8N3O3S
Molecular Weight599.54 g/mol
Exact Mass599.15
IUPAC Name5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(C)CC2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C25H25F8N3O3S/c1-12-4-3-9-36(12)21(38)16-17(40-20(35-16)19(37)34-11-22(2)7-8-22)14-6-5-13(10-15(14)18(26)27)23(39,24(28,29)30)25(31,32)33/h5-6,10,12,18,39H,3-4,7-9,11H2,1-2H3,(H,34,37)/t12-/m0/s1
InChIKeySYBDULMWULYGPY-LBPRGKRZSA-N
XLogP6.21
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303440
5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide
CID 121303420
1-[[[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 121303140
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
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-(2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 138475289
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
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303342
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303310
N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 138475287
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
5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303363

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 121307786) is 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(C)CC2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F.
What is the InChIKey of 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The InChIKey is SYBDULMWULYGPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H25F8N3O3S/c1-12-4-3-9-36(12)21(38)16-17(40-20(35-16)19(37)34-11-22(2)7-8-22)14-6-5-13(10-15(14)18(26)27)23(39,24(28,29)30)25(31,32)33/h5-6,10,12,18,39H,3-4,7-9,11H2,1-2H3,(H,34,37)/t12-/m0/s1.
What are the key properties of 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 599.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121307786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).