4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide

C24H16Cl2F3N7O2 — CID 68602128

About 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide

4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (PubChem CID 68602128) has the molecular formula C24H16Cl2F3N7O2 and a molecular weight of 562.34 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 68602128
• Molecular Formula: C24H16Cl2F3N7O2
• Molecular Weight: 562.34 g/mol
• Exact Mass: 561.07
• IUPAC Name: 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1c(Cl)cccc1OCCc1nn[nH]n1
• InChI: InChI=1S/C24H16Cl2F3N7O2/c1-36(22-18(26)3-2-4-19(22)38-8-7-21-32-34-35-33-21)23(37)13-5-6-17(25)15(9-13)16-12-31-20(24(27,28)29)10-14(16)11-30/h2-6,9-10,12H,7-8H2,1H3,(H,32,33,34,35)
• InChIKey: XPBSACPALXCDFK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 120.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.34
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (CID 68602128) is 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1c(Cl)cccc1OCCc1nn[nH]n1.

What is the InChIKey of 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?

The InChIKey is XPBSACPALXCDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N7O2/c1-36(22-18(26)3-2-4-19(22)38-8-7-21-32-34-35-33-21)23(37)13-5-6-17(25)15(9-13)16-12-31-20(24(27,28)29)10-14(16)11-30/h2-6,9-10,12H,7-8H2,1H3,(H,32,33,34,35).

What are the key properties of 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?

4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide has a molecular weight of 562.34 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 68602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).