2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C29H24F6N6O4S — CID 90424218

About 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 90424218) has the molecular formula C29H24F6N6O4S and a molecular weight of 666.60 g/mol. Its IUPAC name is 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
• PubChem CID: 90424218
• Molecular Formula: C29H24F6N6O4S
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.15
• IUPAC Name: 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
• SMILES: Cc1nc(C(N)=O)c(CC(F)(F)F)n1C1=CC=C(c2ccccc2)CC1(n1nncc1-c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H24F6N6O4S/c1-17-38-25(26(36)42)22(15-28(30,31)32)40(17)24-13-10-20(18-6-4-3-5-7-18)14-27(24,46(2,43)44)41-23(16-37-39-41)19-8-11-21(12-9-19)45-29(33,34)35/h3-13,16H,14-15H2,1-2H3,(H2,36,42)
• InChIKey: RKQPSLGMIOULCY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 134.99 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	666.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The IUPAC name of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 90424218) is 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

What is the SMILES notation for 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The canonical SMILES for 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is Cc1nc(C(N)=O)c(CC(F)(F)F)n1C1=CC=C(c2ccccc2)CC1(n1nncc1-c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O.

What is the InChIKey of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The InChIKey is RKQPSLGMIOULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N6O4S/c1-17-38-25(26(36)42)22(15-28(30,31)32)40(17)24-13-10-20(18-6-4-3-5-7-18)14-27(24,46(2,43)44)41-23(16-37-39-41)19-8-11-21(12-9-19)45-29(33,34)35/h3-13,16H,14-15H2,1-2H3,(H2,36,42).

What are the key properties of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 666.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 90424218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).