5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C30H37F3N6O4 — CID 86616012

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86616012) has the molecular formula C30H37F3N6O4 and a molecular weight of 602.66 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86616012
• Molecular Formula: C30H37F3N6O4
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.28
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)CC=C(c2cc(C3(N4CCNCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36N6O2.C2HF3O2/c1-27(2)7-5-20(6-8-27)23-17-21(28(9-15-36-16-10-28)34-13-11-30-12-14-34)3-4-24(23)33-26(35)25-31-19-22(18-29)32-25;3-2(4,5)1(6)7/h3-5,17,19,30H,6-16H2,1-2H3,(H,31,32)(H,33,35);(H,6,7)
• InChIKey: KDVZTMUMEBMHAW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 143.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86616012) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CC=C(c2cc(C3(N4CCNCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KDVZTMUMEBMHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2.C2HF3O2/c1-27(2)7-5-20(6-8-27)23-17-21(28(9-15-36-16-10-28)34-13-11-30-12-14-34)3-4-24(23)33-26(35)25-31-19-22(18-29)32-25;3-2(4,5)1(6)7/h3-5,17,19,30H,6-16H2,1-2H3,(H,31,32)(H,33,35);(H,6,7).

What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 602.66 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86616012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).