5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C23H23ClF6N4O4S — CID 138475275

IUPAC5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(N=O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H23ClF6N4O4S/c1-11-5-4-8-34(11)19(36)15-16(39-18(32-15)17(35)31-10-20(2,3)37)13-7-6-12(9-14(13)24)21(33-38,22(25,26)27)23(28,29)30/h6-7,9,11,37H,4-5,8,10H2,1-3H3,(H,31,35)/t11-/m0/s1
InChIKeyXYPNBQSCJWQSHU-NSHDSACASA-N
MW600.97 g/mol
LogP5.68
Rot. Bonds7

About 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 138475275) has the molecular formula C23H23ClF6N4O4S and a molecular weight of 600.97 g/mol. Its IUPAC name is 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
PubChem CID138475275
Molecular FormulaC23H23ClF6N4O4S
Molecular Weight600.97 g/mol
Exact Mass600.10
IUPAC Name5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(N=O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H23ClF6N4O4S/c1-11-5-4-8-34(11)19(36)15-16(39-18(32-15)17(35)31-10-20(2,3)37)13-7-6-12(9-14(13)24)21(33-38,22(25,26)27)23(28,29)30/h6-7,9,11,37H,4-5,8,10H2,1-3H3,(H,31,35)/t11-/m0/s1
InChIKeyXYPNBQSCJWQSHU-NSHDSACASA-N
XLogP5.68
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 145391607
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
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
5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391680
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]-N-(2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 138475289
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-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121307786

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 138475275) is 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(N=O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The InChIKey is XYPNBQSCJWQSHU-NSHDSACASA-N. The full InChI is InChI=1S/C23H23ClF6N4O4S/c1-11-5-4-8-34(11)19(36)15-16(39-18(32-15)17(35)31-10-20(2,3)37)13-7-6-12(9-14(13)24)21(33-38,22(25,26)27)23(28,29)30/h6-7,9,11,37H,4-5,8,10H2,1-3H3,(H,31,35)/t11-/m0/s1.
What are the key properties of 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 600.97 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 138475275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).