4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

C30H31F3N6O3 — CID 157023084

About 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 157023084) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
• PubChem CID: 157023084
• Molecular Formula: C30H31F3N6O3
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.24
• IUPAC Name: 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
• SMILES: CCCCCCC(=O)NCc1ccc(C(=O)Nc2nc(-c3ncccc3C)nn2-c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H31F3N6O3/c1-3-4-5-6-9-25(40)35-19-21-10-12-22(13-11-21)28(41)37-29-36-27(26-20(2)8-7-18-34-26)38-39(29)23-14-16-24(17-15-23)42-30(31,32)33/h7-8,10-18H,3-6,9,19H2,1-2H3,(H,35,40)(H,36,37,38,41)
• InChIKey: CZFZGCNWPIKSJF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?

The IUPAC name of 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 157023084) is 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

What is the SMILES notation for 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?

The canonical SMILES for 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is CCCCCCC(=O)NCc1ccc(C(=O)Nc2nc(-c3ncccc3C)nn2-c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?

The InChIKey is CZFZGCNWPIKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-3-4-5-6-9-25(40)35-19-21-10-12-22(13-11-21)28(41)37-29-36-27(26-20(2)8-7-18-34-26)38-39(29)23-14-16-24(17-15-23)42-30(31,32)33/h7-8,10-18H,3-6,9,19H2,1-2H3,(H,35,40)(H,36,37,38,41).

What are the key properties of 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?

4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 580.61 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 157023084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).