N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide

C25H25F3N6O3 — CID 58694586

About N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 58694586) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide
• PubChem CID: 58694586
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide
• SMILES: CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCN(C(=O)C(F)(F)F)C3)c2)CC1
• InChI: InChI=1S/C25H25F3N6O3/c1-15(35)33-9-6-16(7-10-33)17-4-5-21(32-23(36)22-30-13-19(12-29)31-22)20(11-17)18-3-2-8-34(14-18)24(37)25(26,27)28/h3-5,11,13,16H,2,6-10,14H2,1H3,(H,30,31)(H,32,36)
• InChIKey: SHTRMXGVNOTXBS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 122.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 58694586) is N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide is CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCN(C(=O)C(F)(F)F)C3)c2)CC1.

What is the InChIKey of N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide?

The InChIKey is SHTRMXGVNOTXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-15(35)33-9-6-16(7-10-33)17-4-5-21(32-23(36)22-30-13-19(12-29)31-22)20(11-17)18-3-2-8-34(14-18)24(37)25(26,27)28/h3-5,11,13,16H,2,6-10,14H2,1H3,(H,30,31)(H,32,36).

What are the key properties of N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide?

N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-acetylpiperidin-4-yl)-2-[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58694586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).