3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C31H30F3N9O — CID 25170771

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(c4ccncc4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H30F3N9O/c1-20-4-5-22(14-29(20)43-19-28(38-39-43)27-18-36-40(3)21(27)2)30(44)37-24-15-23(31(32,33)34)16-26(17-24)42-12-10-41(11-13-42)25-6-8-35-9-7-25/h4-9,14-19H,10-13H2,1-3H3,(H,37,44)
InChIKeyDZLCVMGLOXDPAN-UHFFFAOYSA-N
MW601.64 g/mol
LogP5.28
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25170771) has the molecular formula C31H30F3N9O and a molecular weight of 601.64 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25170771
Molecular FormulaC31H30F3N9O
Molecular Weight601.64 g/mol
Exact Mass601.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(c4ccncc4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H30F3N9O/c1-20-4-5-22(14-29(20)43-19-28(38-39-43)27-18-36-40(3)21(27)2)30(44)37-24-15-23(31(32,33)34)16-26(17-24)42-12-10-41(11-13-42)25-6-8-35-9-7-25/h4-9,14-19H,10-13H2,1-3H3,(H,37,44)
InChIKeyDZLCVMGLOXDPAN-UHFFFAOYSA-N
XLogP5.28
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25170771) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(c4ccncc4)CC3)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]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DZLCVMGLOXDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O/c1-20-4-5-22(14-29(20)43-19-28(38-39-43)27-18-36-40(3)21(27)2)30(44)37-24-15-23(31(32,33)34)16-26(17-24)42-12-10-41(11-13-42)25-6-8-35-9-7-25/h4-9,14-19H,10-13H2,1-3H3,(H,37,44).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 601.64 g/mol, XLogP of 5.28, 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-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25170771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).