3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide

C28H31F3N6O2 — CID 58366622

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N6O2/c1-17(2)7-6-10-39-23-13-21(28(29,30)31)12-22(14-23)33-27(38)20-9-8-18(3)26(11-20)37-16-25(34-35-37)24-15-32-36(5)19(24)4/h8-9,11-17H,6-7,10H2,1-5H3,(H,33,38)
InChIKeyKDWKZMUNVVAXRU-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.37
Rot. Bonds9

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366622) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366622
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N6O2/c1-17(2)7-6-10-39-23-13-21(28(29,30)31)12-22(14-23)33-27(38)20-9-8-18(3)26(11-20)37-16-25(34-35-37)24-15-32-36(5)19(24)4/h8-9,11-17H,6-7,10H2,1-5H3,(H,33,38)
InChIKeyKDWKZMUNVVAXRU-UHFFFAOYSA-N
XLogP6.37
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11719524
1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146293968
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 146294026
N-(2-{[(3-Ethoxyphenyl)carbonyl]amino}ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46885139
3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135515
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 156904377
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide;hydrochloride
CID 156904384
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 156904385
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 156904396
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 172451145

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 58366622) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KDWKZMUNVVAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-17(2)7-6-10-39-23-13-21(28(29,30)31)12-22(14-23)33-27(38)20-9-8-18(3)26(11-20)37-16-25(34-35-37)24-15-32-36(5)19(24)4/h8-9,11-17H,6-7,10H2,1-5H3,(H,33,38).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 540.59 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).