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

C29H33F3N6O2 — CID 58366818

IUPACN-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O2/c1-17-8-9-20(13-25(17)38-16-24(35-36-38)22-15-33-37(6)18(22)2)27(39)34-21-12-19(10-11-28(3,4)5)26(40-7)23(14-21)29(30,31)32/h8-9,12-16H,10-11H2,1-7H3,(H,34,39)
InChIKeyWXJCLHXUFKUZOR-UHFFFAOYSA-N
MW554.62 g/mol
LogP6.54
Rot. Bonds7

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

N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366818) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366818
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC NameN-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O2/c1-17-8-9-20(13-25(17)38-16-24(35-36-38)22-15-33-37(6)18(22)2)27(39)34-21-12-19(10-11-28(3,4)5)26(40-7)23(14-21)29(30,31)32/h8-9,12-16H,10-11H2,1-7H3,(H,34,39)
InChIKeyWXJCLHXUFKUZOR-UHFFFAOYSA-N
XLogP6.54
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11719524
N-{4-[2-(3,3-Difluoropyrrolidin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)-benzamide
CID 46833072
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
US11613527, Example 33
CID 162779164
3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135515
2-fluoro-N-(4-methoxyphenyl)-4-(2-methylpyrazol-3-yl)benzamide
CID 155546079
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-propan-2-ylindazole-4-carboxamide
CID 168278983
4-[4-(difluoromethoxy)phenyl]-3-ethyl-6-(2-methylindazol-5-yl)-2H-pyrazolo[4,3-b]pyridin-5-one
CID 177646801
3-cyclopropyl-4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-6-yl)-2H-pyrazolo[4,3-b]pyridin-5-one
CID 177653374
4-[4-(difluoromethoxy)phenyl]-3-methyl-6-(2-methylindazol-5-yl)-2H-pyrazolo[4,3-b]pyridin-5-one
CID 177660308
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide
CID 134328771

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366818) is N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is WXJCLHXUFKUZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-17-8-9-20(13-25(17)38-16-24(35-36-38)22-15-33-37(6)18(22)2)27(39)34-21-12-19(10-11-28(3,4)5)26(40-7)23(14-21)29(30,31)32/h8-9,12-16H,10-11H2,1-7H3,(H,34,39).
What are the key properties of N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 554.62 g/mol, XLogP of 6.54, 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)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).