N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C28H31F3N6O2 — CID 58366451

IUPACN-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N6O2/c1-17-7-8-20(13-25(17)37-16-24(34-35-37)23-15-32-36(6)18(23)2)26(38)33-21-11-19(9-10-27(3,4)5)12-22(14-21)39-28(29,30)31/h7-8,11-16H,9-10H2,1-6H3,(H,33,38)
InChIKeyYZKJEJFFJZJRAE-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.41
Rot. Bonds7

About N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366451) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366451
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC NameN-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N6O2/c1-17-7-8-20(13-25(17)37-16-24(34-35-37)23-15-32-36(6)18(23)2)26(38)33-21-11-19(9-10-27(3,4)5)12-22(14-21)39-28(29,30)31/h7-8,11-16H,9-10H2,1-6H3,(H,33,38)
InChIKeyYZKJEJFFJZJRAE-UHFFFAOYSA-N
XLogP6.41
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366385
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366707
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(propan-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 58366570
3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide
CID 70902995
N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366646
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366431
N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58367067
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366897
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366898

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366451) is N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCC(C)(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is YZKJEJFFJZJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-17-7-8-20(13-25(17)37-16-24(34-35-37)23-15-32-36(6)18(23)2)26(38)33-21-11-19(9-10-27(3,4)5)12-22(14-21)39-28(29,30)31/h7-8,11-16H,9-10H2,1-6H3,(H,33,38).
What are the key properties of N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 540.59 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).