2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide

C21H10ClF5IN5O — CID 166463101

About 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide

2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 166463101) has the molecular formula C21H10ClF5IN5O and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 166463101
• Molecular Formula: C21H10ClF5IN5O
• Molecular Weight: 605.69 g/mol
• Exact Mass: 604.95
• IUPAC Name: 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)c1cc(F)c(-c2ccc(F)cc2I)cc1Cl
• InChI: InChI=1S/C21H10ClF5IN5O/c22-16-7-13(12-2-1-10(23)5-18(12)28)17(24)8-14(16)20(34)32-11-6-15(21(25,26)27)19(29-9-11)33-30-3-4-31-33/h1-9H,(H,32,34)
• InChIKey: HIMWPGBHKKEMLH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 166463101) is 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide is O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)c1cc(F)c(-c2ccc(F)cc2I)cc1Cl.

What is the InChIKey of 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is HIMWPGBHKKEMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF5IN5O/c22-16-7-13(12-2-1-10(23)5-18(12)28)17(24)8-14(16)20(34)32-11-6-15(21(25,26)27)19(29-9-11)33-30-3-4-31-33/h1-9H,(H,32,34).

What are the key properties of 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 605.69 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 166463101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).