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

C27H29F3N6O2 — CID 58366463

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N6O2/c1-16(2)6-8-19-10-21(13-22(11-19)38-27(28,29)30)32-26(37)20-9-7-17(3)25(12-20)36-15-24(33-34-36)23-14-31-35(5)18(23)4/h7,9-16H,6,8H2,1-5H3,(H,32,37)
InChIKeyNBHJEVBGLIVZLV-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.02
Rot. Bonds8

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 58366463) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID58366463
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N6O2/c1-16(2)6-8-19-10-21(13-22(11-19)38-27(28,29)30)32-26(37)20-9-7-17(3)25(12-20)36-15-24(33-34-36)23-14-31-35(5)18(23)4/h7,9-16H,6,8H2,1-5H3,(H,32,37)
InChIKeyNBHJEVBGLIVZLV-UHFFFAOYSA-N
XLogP6.02
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146293968
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133836
3-(4-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134147094
3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134150899
3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135515
N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
CID 134149854
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
US9586948, Example 21
CID 117871895

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide (CID 58366463) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CCC(C)C)cc(OC(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-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is NBHJEVBGLIVZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-16(2)6-8-19-10-21(13-22(11-19)38-27(28,29)30)32-26(37)20-9-7-17(3)25(12-20)36-15-24(33-34-36)23-14-31-35(5)18(23)4/h7,9-16H,6,8H2,1-5H3,(H,32,37).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 526.56 g/mol, XLogP of 6.02, 8 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-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 58366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).