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

C25H25F6N3O5S — CID 121303140

IUPAC1-[[[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
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(C(=O)O)CC2)nc1C(=O)N1CCCC1C
InChIInChI=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)
InChIKeyCAVQTGLUPXIAMJ-UHFFFAOYSA-N
MW593.55 g/mol
LogP4.65
Rot. Bonds7

About 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

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 (PubChem CID 121303140) 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-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[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
PubChem CID121303140
Molecular FormulaC25H25F6N3O5S
Molecular Weight593.55 g/mol
Exact Mass593.14
IUPAC Name1-[[[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
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(C(=O)O)CC2)nc1C(=O)N1CCCC1C
InChIInChI=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)
InChIKeyCAVQTGLUPXIAMJ-UHFFFAOYSA-N
XLogP4.65
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121307780
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-[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
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-[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-[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
N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121307703
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-[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
5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 121303292

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-(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-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 121303140) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2(C(=O)O)CC2)nc1C(=O)N1CCCC1C.
What is the InChIKey of 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?
The InChIKey is CAVQTGLUPXIAMJ-UHFFFAOYSA-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).
What are the key properties of 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?
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 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-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121303140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).