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

C27H30ClF3N8O — CID 171358021

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cl
InChIInChI=1S/C27H29F3N8O.ClH/c1-17-5-6-19(11-25(17)38-16-24(33-34-38)23-15-31-36(4)18(23)2)26(39)32-21-12-20(27(28,29)30)13-22(14-21)37-9-7-35(3)8-10-37;/h5-6,11-16H,7-10H2,1-4H3,(H,32,39);1H
InChIKeyPYCOPKAFHWOJQN-UHFFFAOYSA-N
MW575.04 g/mol
LogP4.73
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 171358021) has the molecular formula C27H30ClF3N8O and a molecular weight of 575.04 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-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride
PubChem CID171358021
Molecular FormulaC27H30ClF3N8O
Molecular Weight575.04 g/mol
Exact Mass574.22
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cl
InChIInChI=1S/C27H29F3N8O.ClH/c1-17-5-6-19(11-25(17)38-16-24(33-34-38)23-15-31-36(4)18(23)2)26(39)32-21-12-20(27(28,29)30)13-22(14-21)37-9-7-35(3)8-10-37;/h5-6,11-16H,7-10H2,1-4H3,(H,32,39);1H
InChIKeyPYCOPKAFHWOJQN-UHFFFAOYSA-N
XLogP4.73
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.04
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 171358021) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride.
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-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cl.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The InChIKey is PYCOPKAFHWOJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O.ClH/c1-17-5-6-19(11-25(17)38-16-24(33-34-38)23-15-31-36(4)18(23)2)26(39)32-21-12-20(27(28,29)30)13-22(14-21)37-9-7-35(3)8-10-37;/h5-6,11-16H,7-10H2,1-4H3,(H,32,39);1H.
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-(trifluoromethyl)phenyl]benzamide;hydrochloride?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 575.04 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 171358021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).