2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide

C23H15ClF6IN7O2 — CID 58507216

About 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide

2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide (PubChem CID 58507216) has the molecular formula C23H15ClF6IN7O2 and a molecular weight of 697.76 g/mol. Its IUPAC name is 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide
• PubChem CID: 58507216
• Molecular Formula: C23H15ClF6IN7O2
• Molecular Weight: 697.76 g/mol
• Exact Mass: 696.99
• IUPAC Name: 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide
• SMILES: Cc1cc(I)cc(C(N)=O)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H15ClF6IN7O2/c1-10-5-11(31)6-14(20(32)40)13(10)8-17(39)16-7-12(34-38(16)21-15(24)3-2-4-33-21)9-37-35-18(22(25,26)27)19(36-37)23(28,29)30/h2-7H,8-9H2,1H3,(H2,32,40)
• InChIKey: HKVNCHMPKZKFBK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 121.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide?

The IUPAC name of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide (CID 58507216) is 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide.

What is the SMILES notation for 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide?

The canonical SMILES for 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide is Cc1cc(I)cc(C(N)=O)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide?

The InChIKey is HKVNCHMPKZKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF6IN7O2/c1-10-5-11(31)6-14(20(32)40)13(10)8-17(39)16-7-12(34-38(16)21-15(24)3-2-4-33-21)9-37-35-18(22(25,26)27)19(36-37)23(28,29)30/h2-7H,8-9H2,1H3,(H2,32,40).

What are the key properties of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide?

2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide has a molecular weight of 697.76 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide is sourced from PubChem (CID 58507216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).