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

C28H31F3N8O2 — CID 58366718

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F3N8O2/c1-5-37-8-10-38(11-9-37)22-13-21(14-23(15-22)41-28(29,30)31)33-27(40)20-7-6-18(2)26(12-20)39-17-25(34-35-39)24-16-32-36(4)19(24)3/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40)
InChIKeyWRBAHNCUUCQMBV-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.58
Rot. Bonds7

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide (PubChem CID 58366718) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide
PubChem CID58366718
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F3N8O2/c1-5-37-8-10-38(11-9-37)22-13-21(14-23(15-22)41-28(29,30)31)33-27(40)20-7-6-18(2)26(12-20)39-17-25(34-35-39)24-16-32-36(4)19(24)3/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40)
InChIKeyWRBAHNCUUCQMBV-UHFFFAOYSA-N
XLogP4.58
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide (CID 58366718) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
The InChIKey is WRBAHNCUUCQMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-5-37-8-10-38(11-9-37)22-13-21(14-23(15-22)41-28(29,30)31)33-27(40)20-7-6-18(2)26(12-20)39-17-25(34-35-39)24-16-32-36(4)19(24)3/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide has a molecular weight of 568.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).