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'-methylethane-1,2-diamine

C23H28F3N3O — CID 59778039

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'-methylethane-1,2-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]-N'-methylethane-1,2-diamine (PubChem CID 59778039) 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]-N'-methylethane-1,2-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]-N'-methylethane-1,2-diamine
• PubChem CID: 59778039
• 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]-N'-methylethane-1,2-diamine
• SMILES: CN(CCN)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C23H28F3N3O/c1-29(12-11-27)14-17-8-9-18-21(15-5-3-2-4-6-15)28-20-10-7-16(23(24,25)26)13-19(20)22(18)30-17/h2-7,10,13,17-18,21-22,28H,8-9,11-12,14,27H2,1H3/t17-,18+,21+,22+/m1/s1
• InChIKey: GJAHXYVKZLWQNC-KSCDAYEDSA-N
• XLogP: 4.60
• TPSA: 50.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'-methylethane-1,2-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]-N'-methylethane-1,2-diamine (CID 59778039) 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'-methylethane-1,2-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]-N'-methylethane-1,2-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]-N'-methylethane-1,2-diamine is CN(CCN)C[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'-methylethane-1,2-diamine?

The InChIKey is GJAHXYVKZLWQNC-KSCDAYEDSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-29(12-11-27)14-17-8-9-18-21(15-5-3-2-4-6-15)28-20-10-7-16(23(24,25)26)13-19(20)22(18)30-17/h2-7,10,13,17-18,21-22,28H,8-9,11-12,14,27H2,1H3/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]-N'-methylethane-1,2-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]-N'-methylethane-1,2-diamine has a molecular weight of 419.49 g/mol, XLogP of 4.60, 5 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]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 59778039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).