5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H30F3N7O3 — CID 11997682

About 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11997682) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11997682
• Molecular Formula: C28H30F3N7O3
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.24
• IUPAC Name: 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCC3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N7O.C2HF3O2/c1-32-13-10-28-24(32)17-33-11-8-18(9-12-33)20-6-7-23(22(14-20)19-4-2-3-5-19)31-26(34)25-29-16-21(15-27)30-25;3-2(4,5)1(6)7/h4,6-7,10,13-14,16,18H,2-3,5,8-9,11-12,17H2,1H3,(H,29,30)(H,31,34);(H,6,7)
• InChIKey: LKTKDANTXLWWLR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 139.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11997682) is 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCC3)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LKTKDANTXLWWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O.C2HF3O2/c1-32-13-10-28-24(32)17-33-11-8-18(9-12-33)20-6-7-23(22(14-20)19-4-2-3-5-19)31-26(34)25-29-16-21(15-27)30-25;3-2(4,5)1(6)7/h4,6-7,10,13-14,16,18H,2-3,5,8-9,11-12,17H2,1H3,(H,29,30)(H,31,34);(H,6,7).

What are the key properties of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11997682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).