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]-5-(dimethylamino)pentanamide

C27H34F3N3O2 — CID 59777733

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]-5-(dimethylamino)pentanamide

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]-5-(dimethylamino)pentanamide (PubChem CID 59777733) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 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]-5-(dimethylamino)pentanamide.

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]-5-(dimethylamino)pentanamide
• PubChem CID: 59777733
• Molecular Formula: C27H34F3N3O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.26
• 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]-5-(dimethylamino)pentanamide
• SMILES: CN(C)CCCCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C27H34F3N3O2/c1-33(2)15-7-6-10-24(34)31-17-20-12-13-21-25(18-8-4-3-5-9-18)32-23-14-11-19(27(28,29)30)16-22(23)26(21)35-20/h3-5,8-9,11,14,16,20-21,25-26,32H,6-7,10,12-13,15,17H2,1-2H3,(H,31,34)/t20-,21+,25+,26+/m1/s1
• InChIKey: IZLMJSVWGUWTHY-SYUUKGODSA-N
• XLogP: 5.56
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-5-(dimethylamino)pentanamide?

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]-5-(dimethylamino)pentanamide (CID 59777733) 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]-5-(dimethylamino)pentanamide.

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]-5-(dimethylamino)pentanamide?

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]-5-(dimethylamino)pentanamide is CN(C)CCCCC(=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]-5-(dimethylamino)pentanamide?

The InChIKey is IZLMJSVWGUWTHY-SYUUKGODSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-33(2)15-7-6-10-24(34)31-17-20-12-13-21-25(18-8-4-3-5-9-18)32-23-14-11-19(27(28,29)30)16-22(23)26(21)35-20/h3-5,8-9,11,14,16,20-21,25-26,32H,6-7,10,12-13,15,17H2,1-2H3,(H,31,34)/t20-,21+,25+,26+/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]-5-(dimethylamino)pentanamide?

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]-5-(dimethylamino)pentanamide has a molecular weight of 489.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]-5-(dimethylamino)pentanamide is sourced from PubChem (CID 59777733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).