2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol

C24H28F4N2O2 — CID 59777832

IUPAC2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(F)c1
InChIInChI=1S/C24H28F4N2O2/c1-2-30(10-11-31)14-18-7-8-19-22(15-4-3-5-17(25)12-15)29-21-9-6-16(24(26,27)28)13-20(21)23(19)32-18/h3-6,9,12-13,18-19,22-23,29,31H,2,7-8,10-11,14H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeyWVVIKLRCQXYXCD-FUKQBSRTSA-N
MW452.49 g/mol
LogP5.16
Rot. Bonds6

About 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol

2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol (PubChem CID 59777832) has the molecular formula C24H28F4N2O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
PubChem CID59777832
Molecular FormulaC24H28F4N2O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(F)c1
InChIInChI=1S/C24H28F4N2O2/c1-2-30(10-11-31)14-18-7-8-19-22(15-4-3-5-17(25)12-15)29-21-9-6-16(24(26,27)28)13-20(21)23(19)32-18/h3-6,9,12-13,18-19,22-23,29,31H,2,7-8,10-11,14H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeyWVVIKLRCQXYXCD-FUKQBSRTSA-N
XLogP5.16
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol (CID 59777832) is 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol is CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(F)c1.
What is the InChIKey of 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The InChIKey is WVVIKLRCQXYXCD-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H28F4N2O2/c1-2-30(10-11-31)14-18-7-8-19-22(15-4-3-5-17(25)12-15)29-21-9-6-16(24(26,27)28)13-20(21)23(19)32-18/h3-6,9,12-13,18-19,22-23,29,31H,2,7-8,10-11,14H2,1H3/t18-,19+,22+,23+/m1/s1.
What are the key properties of 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol has a molecular weight of 452.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 59777832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).