3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

C27H29F3N8O2 — CID 58367006

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N8O2/c1-17-5-6-19(11-25(17)38-16-24(33-34-38)23-15-31-36(4)18(23)2)26(39)32-20-12-21(37-9-7-35(3)8-10-37)14-22(13-20)40-27(28,29)30/h5-6,11-16H,7-10H2,1-4H3,(H,32,39)
InChIKeyPLIKNOQITWAPJZ-UHFFFAOYSA-N
MW554.58 g/mol
LogP4.19
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 58367006) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID58367006
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N8O2/c1-17-5-6-19(11-25(17)38-16-24(33-34-38)23-15-31-36(4)18(23)2)26(39)32-20-12-21(37-9-7-35(3)8-10-37)14-22(13-20)40-27(28,29)30/h5-6,11-16H,7-10H2,1-4H3,(H,32,39)
InChIKeyPLIKNOQITWAPJZ-UHFFFAOYSA-N
XLogP4.19
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 54.19
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]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide (CID 58367006) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is PLIKNOQITWAPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-17-5-6-19(11-25(17)38-16-24(33-34-38)23-15-31-36(4)18(23)2)26(39)32-20-12-21(37-9-7-35(3)8-10-37)14-22(13-20)40-27(28,29)30/h5-6,11-16H,7-10H2,1-4H3,(H,32,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 554.58 g/mol, XLogP of 4.19, 6 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]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 58367006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).