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

C26H27F3N6O2 — CID 58366477

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOCCCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H27F3N6O2/c1-16-7-8-19(12-24(16)35-15-23(32-33-35)21-14-30-34(3)17(21)2)25(36)31-20-10-9-18(6-5-11-37-4)22(13-20)26(27,28)29/h7-10,12-15H,5-6,11H2,1-4H3,(H,31,36)
InChIKeyHTRXWISMMWYXPR-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.13
Rot. Bonds8

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366477) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366477
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOCCCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H27F3N6O2/c1-16-7-8-19(12-24(16)35-15-23(32-33-35)21-14-30-34(3)17(21)2)25(36)31-20-10-9-18(6-5-11-37-4)22(13-20)26(27,28)29/h7-10,12-15H,5-6,11H2,1-4H3,(H,31,36)
InChIKeyHTRXWISMMWYXPR-UHFFFAOYSA-N
XLogP5.13
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.13
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

3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
3-[4-(1H-indazol-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71459003
trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
CID 155525505
trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155529670
[(3R)-3-[(2-methyl-5-pyrazol-1-ylphenyl)methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 89560041
N-(5-carbamoyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(1-methyl-1H-pyrazol-3-yl)-N-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118392500
N-(1-acetyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
2-fluoro-N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392870
N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392877
N-(5-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393256
2-fluoro-N-(1-(2-hydroxyethyl)-3-phenyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118394347

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366477) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COCCCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is HTRXWISMMWYXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-16-7-8-19(12-24(16)35-15-23(32-33-35)21-14-30-34(3)17(21)2)25(36)31-20-10-9-18(6-5-11-37-4)22(13-20)26(27,28)29/h7-10,12-15H,5-6,11H2,1-4H3,(H,31,36).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 512.54 g/mol, XLogP of 5.13, 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]-N-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).