N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide

C30H36F3N5O4S — CID 74957890

About N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide

N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 74957890) has the molecular formula C30H36F3N5O4S and a molecular weight of 619.71 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 74957890
• Molecular Formula: C30H36F3N5O4S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.24
• IUPAC Name: N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: O=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc2)c2ccccc21
• InChI: InChI=1S/C30H36F3N5O4S/c31-30(32,33)43(41,42)36-11-9-35(10-12-36)23-5-7-24(8-6-23)37-13-14-38(26-4-2-1-3-25(26)37)28(39)34-27-21-15-20-16-22(27)19-29(40,17-20)18-21/h1-8,20-22,27,40H,9-19H2,(H,34,39)
• InChIKey: KOZHYKTZKJGGOQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

The IUPAC name of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 74957890) is N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

The canonical SMILES for N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc2)c2ccccc21.

What is the InChIKey of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

The InChIKey is KOZHYKTZKJGGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O4S/c31-30(32,33)43(41,42)36-11-9-35(10-12-36)23-5-7-24(8-6-23)37-13-14-38(26-4-2-1-3-25(26)37)28(39)34-27-21-15-20-16-22(27)19-29(40,17-20)18-21/h1-8,20-22,27,40H,9-19H2,(H,34,39).

What are the key properties of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 619.71 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-hydroxy-2-adamantyl)-4-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 74957890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).