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

C23H21F3N6O2 — CID 58366856

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C23H21F3N6O2/c1-13-4-5-15(22(34)28-17-7-6-16(12-33)19(9-17)23(24,25)26)8-21(13)32-11-20(29-30-32)18-10-27-31(3)14(18)2/h4-11,33H,12H2,1-3H3,(H,28,34)
InChIKeyXCEGFIUPEMOSRH-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.05
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366856) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366856
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C23H21F3N6O2/c1-13-4-5-15(22(34)28-17-7-6-16(12-33)19(9-17)23(24,25)26)8-21(13)32-11-20(29-30-32)18-10-27-31(3)14(18)2/h4-11,33H,12H2,1-3H3,(H,28,34)
InChIKeyXCEGFIUPEMOSRH-UHFFFAOYSA-N
XLogP4.05
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366856) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CO)c(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]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is XCEGFIUPEMOSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13-4-5-15(22(34)28-17-7-6-16(12-33)19(9-17)23(24,25)26)8-21(13)32-11-20(29-30-32)18-10-27-31(3)14(18)2/h4-11,33H,12H2,1-3H3,(H,28,34).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 470.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 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-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).