1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide

C25H34F6N3O3+ — CID 24952300

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide (PubChem CID 24952300) has the molecular formula C25H34F6N3O3+ and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide
• PubChem CID: 24952300
• Molecular Formula: C25H34F6N3O3+
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.25
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide
• SMILES: CC(C)CC1(C(N)=O)CC[N+](CC(=O)N2CCOCC2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C25H33F6N3O3/c1-17(2)14-23(22(32)36)3-7-34(8-4-23,16-21(35)33-5-9-37-10-6-33)15-18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h11-13,17H,3-10,14-16H2,1-2H3,(H-,32,36)/p+1
• InChIKey: OEXLDMKDUOTNDF-UHFFFAOYSA-O
• XLogP: 4.21
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide (CID 24952300) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide is CC(C)CC1(C(N)=O)CC[N+](CC(=O)N2CCOCC2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide?

The InChIKey is OEXLDMKDUOTNDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33F6N3O3/c1-17(2)14-23(22(32)36)3-7-34(8-4-23,16-21(35)33-5-9-37-10-6-33)15-18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h11-13,17H,3-10,14-16H2,1-2H3,(H-,32,36)/p+1.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 24952300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).