1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C29H22F6N6O4S — CID 86276115

About 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 86276115) has the molecular formula C29H22F6N6O4S and a molecular weight of 664.59 g/mol. Its IUPAC name is 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 86276115
• Molecular Formula: C29H22F6N6O4S
• Molecular Weight: 664.59 g/mol
• Exact Mass: 664.13
• IUPAC Name: 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NCC(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C29H22F6N6O4S/c1-40-24(14-23(38-40)27(42)36-16-28(30,31)32)22-11-8-19(18-4-3-5-21(12-18)46(2,43)44)13-25(22)41-26(15-37-39-41)17-6-9-20(10-7-17)45-29(33,34)35/h3-15H,16H2,1-2H3,(H,36,42)
• InChIKey: HNSHPMLBMRPDIG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 86276115) is 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCC(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The InChIKey is HNSHPMLBMRPDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N6O4S/c1-40-24(14-23(38-40)27(42)36-16-28(30,31)32)22-11-8-19(18-4-3-5-21(12-18)46(2,43)44)13-25(22)41-26(15-37-39-41)17-6-9-20(10-7-17)45-29(33,34)35/h3-15H,16H2,1-2H3,(H,36,42).

What are the key properties of 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 664.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86276115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).