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

C24H28F4N2O3 — CID 59777838

IUPAC2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol
SMILESOCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C24H28F4N2O3/c25-17-4-1-15(2-5-17)22-19-7-6-18(14-29-9-11-32-12-10-31)33-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22/h1-5,8,13,18-19,22-23,29-31H,6-7,9-12,14H2/t18-,19+,22+,23+/m1/s1
InChIKeyGAWMEZKVYVPZDU-FUKQBSRTSA-N
MW468.49 g/mol
LogP4.45
Rot. Bonds8

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

2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol (PubChem CID 59777838) has the molecular formula C24H28F4N2O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol
PubChem CID59777838
Molecular FormulaC24H28F4N2O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol
SMILESOCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C24H28F4N2O3/c25-17-4-1-15(2-5-17)22-19-7-6-18(14-29-9-11-32-12-10-31)33-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22/h1-5,8,13,18-19,22-23,29-31H,6-7,9-12,14H2/t18-,19+,22+,23+/m1/s1
InChIKeyGAWMEZKVYVPZDU-FUKQBSRTSA-N
XLogP4.45
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol (CID 59777838) is 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol is OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol?
The InChIKey is GAWMEZKVYVPZDU-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H28F4N2O3/c25-17-4-1-15(2-5-17)22-19-7-6-18(14-29-9-11-32-12-10-31)33-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22/h1-5,8,13,18-19,22-23,29-31H,6-7,9-12,14H2/t18-,19+,22+,23+/m1/s1.
What are the key properties of 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol?
2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol has a molecular weight of 468.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 59777838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).