5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide

C31H21Cl2F5N8O3 — CID 58047792

About 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (PubChem CID 58047792) has the molecular formula C31H21Cl2F5N8O3 and a molecular weight of 719.46 g/mol. Its IUPAC name is 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
• PubChem CID: 58047792
• Molecular Formula: C31H21Cl2F5N8O3
• Molecular Weight: 719.46 g/mol
• Exact Mass: 718.10
• IUPAC Name: 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H21Cl2F5N8O3/c1-16-9-18(13-39)10-22(28(48)40-14-17-5-7-20(8-6-17)49-30(34)35)21(16)12-26(47)25-11-19(15-45-43-29(41-44-45)31(36,37)38)42-46(25)27-23(32)3-2-4-24(27)33/h2-11,30H,12,14-15H2,1H3,(H,40,48)
• InChIKey: DJAMDQKDTMRLLD-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.46
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

The IUPAC name of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (CID 58047792) is 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide.

What is the SMILES notation for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

The canonical SMILES for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(Cl)cccc1Cl.

What is the InChIKey of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

The InChIKey is DJAMDQKDTMRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2F5N8O3/c1-16-9-18(13-39)10-22(28(48)40-14-17-5-7-20(8-6-17)49-30(34)35)21(16)12-26(47)25-11-19(15-45-43-29(41-44-45)31(36,37)38)42-46(25)27-23(32)3-2-4-24(27)33/h2-11,30H,12,14-15H2,1H3,(H,40,48).

What are the key properties of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide has a molecular weight of 719.46 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 58047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).