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]propane-1,3-diamine

C23H28F3N3O — CID 58956549

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]propane-1,3-diamine

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]propane-1,3-diamine (PubChem CID 58956549) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 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]propane-1,3-diamine.

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]propane-1,3-diamine
• PubChem CID: 58956549
• Molecular Formula: C23H28F3N3O
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.22
• 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]propane-1,3-diamine
• SMILES: NCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C23H28F3N3O/c24-23(25,26)16-7-10-20-19(13-16)22-18(21(29-20)15-5-2-1-3-6-15)9-8-17(30-22)14-28-12-4-11-27/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14,27H2/t17-,18+,21+,22+/m1/s1
• InChIKey: WUZAJHFCGCRAEY-KSCDAYEDSA-N
• XLogP: 4.65
• TPSA: 59.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
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]propane-1,3-diamine?

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]propane-1,3-diamine (CID 58956549) 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]propane-1,3-diamine.

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]propane-1,3-diamine?

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]propane-1,3-diamine is NCCCNC[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]propane-1,3-diamine?

The InChIKey is WUZAJHFCGCRAEY-KSCDAYEDSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)16-7-10-20-19(13-16)22-18(21(29-20)15-5-2-1-3-6-15)9-8-17(30-22)14-28-12-4-11-27/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14,27H2/t17-,18+,21+,22+/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]propane-1,3-diamine?

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]propane-1,3-diamine has a molecular weight of 419.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 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]propane-1,3-diamine is sourced from PubChem (CID 58956549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).