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

C29H31F3N8O — CID 58366358

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/C(=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C29H31F3N8O/c1-18-8-9-21(12-27(18)40-17-26(36-37-40)25-16-33-38(4)19(25)2)28(41)35-24-14-22(29(30,31)32)13-23(15-24)34-20(3)39-10-6-5-7-11-39/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,35,41)/b34-20+
InChIKeyXTJXKTMRSFEAEH-QXUDOOCXSA-N
MW564.62 g/mol
LogP6.09
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366358) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366358
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/C(=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C29H31F3N8O/c1-18-8-9-21(12-27(18)40-17-26(36-37-40)25-16-33-38(4)19(25)2)28(41)35-24-14-22(29(30,31)32)13-23(15-24)34-20(3)39-10-6-5-7-11-39/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,35,41)/b34-20+
InChIKeyXTJXKTMRSFEAEH-QXUDOOCXSA-N
XLogP6.09
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide (CID 58366358) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide is C/C(=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XTJXKTMRSFEAEH-QXUDOOCXSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-18-8-9-21(12-27(18)40-17-26(36-37-40)25-16-33-38(4)19(25)2)28(41)35-24-14-22(29(30,31)32)13-23(15-24)34-20(3)39-10-6-5-7-11-39/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,35,41)/b34-20+.
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.62 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 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]-4-methyl-N-[3-(1-piperidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).