4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide

C29H36F3N5O2S — CID 22958663

About 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide

4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide (PubChem CID 22958663) has the molecular formula C29H36F3N5O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
• PubChem CID: 22958663
• Molecular Formula: C29H36F3N5O2S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.25
• IUPAC Name: 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
• SMILES: Cc1cc(C)cc(CCN2CCN(S(C)=O)C(C(=O)NCCc3cncn3Cc3ccc(C(F)(F)F)cc3)C2)c1
• InChI: InChI=1S/C29H36F3N5O2S/c1-21-14-22(2)16-24(15-21)9-11-35-12-13-37(40(3)39)27(19-35)28(38)34-10-8-26-17-33-20-36(26)18-23-4-6-25(7-5-23)29(30,31)32/h4-7,14-17,20,27H,8-13,18-19H2,1-3H3,(H,34,38)
• InChIKey: CSCOYTJJOCGQQJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

The IUPAC name of 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide (CID 22958663) is 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide.

What is the SMILES notation for 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

The canonical SMILES for 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide is Cc1cc(C)cc(CCN2CCN(S(C)=O)C(C(=O)NCCc3cncn3Cc3ccc(C(F)(F)F)cc3)C2)c1.

What is the InChIKey of 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

The InChIKey is CSCOYTJJOCGQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2S/c1-21-14-22(2)16-24(15-21)9-11-35-12-13-37(40(3)39)27(19-35)28(38)34-10-8-26-17-33-20-36(26)18-23-4-6-25(7-5-23)29(30,31)32/h4-7,14-17,20,27H,8-13,18-19H2,1-3H3,(H,34,38).

What are the key properties of 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide has a molecular weight of 575.70 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 22958663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).