N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide

C28H28F3N5O2S — CID 58366675

IUPACN-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N5O2S/c1-16(2)5-7-19-9-21(13-22(10-19)28(29,30)31)25(38)12-20-8-6-17(3)24(11-20)36-15-23(34-35-36)26-14-32-27(39-26)33-18(4)37/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,37)
InChIKeyQOOQWUFJTAEFOW-UHFFFAOYSA-N
MW555.63 g/mol
LogP6.69
Rot. Bonds9

About N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide

N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58366675) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID58366675
Molecular FormulaC28H28F3N5O2S
Molecular Weight555.63 g/mol
Exact Mass555.19
IUPAC NameN-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N5O2S/c1-16(2)5-7-19-9-21(13-22(10-19)28(29,30)31)25(38)12-20-8-6-17(3)24(11-20)36-15-23(34-35-36)26-14-32-27(39-26)33-18(4)37/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,37)
InChIKeyQOOQWUFJTAEFOW-UHFFFAOYSA-N
XLogP6.69
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030714
4-ethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54581006
4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 162647490
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 155516417
2-fluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 56848250
2-fluoro-N-[5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848298
N-(2-methyl-5-phenyl-1,3-thiazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392855
2,6-difluoro-N-[5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848297
1-[(2-methylpyridin-4-yl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448736
1-[(3-methylphenyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448743
1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448785

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide (CID 58366675) is N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QOOQWUFJTAEFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-16(2)5-7-19-9-21(13-22(10-19)28(29,30)31)25(38)12-20-8-6-17(3)24(11-20)36-15-23(34-35-36)26-14-32-27(39-26)33-18(4)37/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,37).
What are the key properties of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 555.63 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58366675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).