N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide

C26H31F3N4O3 — CID 24936369

About N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide

N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide (PubChem CID 24936369) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
• PubChem CID: 24936369
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
• SMILES: CN(C)CCNC(=O)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C26H31F3N4O3/c1-33(2)13-12-30-24(34)25(35)31-15-18-9-10-19-22(16-6-4-3-5-7-16)32-21-11-8-17(26(27,28)29)14-20(21)23(19)36-18/h3-8,11,14,18-19,22-23,32H,9-10,12-13,15H2,1-2H3,(H,30,34)(H,31,35)/t18-,19+,22+,23+/m1/s1
• InChIKey: OWYKLCRSZKWKNF-FUKQBSRTSA-N
• XLogP: 3.50
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?

The IUPAC name of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide (CID 24936369) is N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide.

What is the SMILES notation for N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?

The canonical SMILES for N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide is CN(C)CCNC(=O)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?

The InChIKey is OWYKLCRSZKWKNF-FUKQBSRTSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-33(2)13-12-30-24(34)25(35)31-15-18-9-10-19-22(16-6-4-3-5-7-16)32-21-11-8-17(26(27,28)29)14-20(21)23(19)36-18/h3-8,11,14,18-19,22-23,32H,9-10,12-13,15H2,1-2H3,(H,30,34)(H,31,35)/t18-,19+,22+,23+/m1/s1.

What are the key properties of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?

N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide has a molecular weight of 504.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 24936369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).