3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C24H23F3N6O2 — CID 58366445

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C24H23F3N6O2/c1-14-4-5-17(10-22(14)33-13-21(30-31-33)20-12-28-32(3)15(20)2)23(35)29-19-9-16(6-7-34)8-18(11-19)24(25,26)27/h4-5,8-13,34H,6-7H2,1-3H3,(H,29,35)
InChIKeyXPVKYFNPCUMVSH-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.09
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366445) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366445
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C24H23F3N6O2/c1-14-4-5-17(10-22(14)33-13-21(30-31-33)20-12-28-32(3)15(20)2)23(35)29-19-9-16(6-7-34)8-18(11-19)24(25,26)27/h4-5,8-13,34H,6-7H2,1-3H3,(H,29,35)
InChIKeyXPVKYFNPCUMVSH-UHFFFAOYSA-N
XLogP4.09
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.09
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-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366445) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCO)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]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is XPVKYFNPCUMVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-14-4-5-17(10-22(14)33-13-21(30-31-33)20-12-28-32(3)15(20)2)23(35)29-19-9-16(6-7-34)8-18(11-19)24(25,26)27/h4-5,8-13,34H,6-7H2,1-3H3,(H,29,35).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 484.48 g/mol, XLogP of 4.09, 6 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-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).