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

C21H23F3N2O2 — CID 46881584

IUPAC4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)cc1
InChIInChI=1S/C21H23F3N2O2/c1-25-11-15-7-8-16-19(12-2-5-14(27)6-3-12)26-18-9-4-13(21(22,23)24)10-17(18)20(16)28-15/h2-6,9-10,15-16,19-20,25-27H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1
InChIKeyFAUVTFXYMIODKA-LPWQTFTOSA-N
MW392.42 g/mol
LogP4.63
Rot. Bonds3

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

4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 46881584) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID46881584
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)cc1
InChIInChI=1S/C21H23F3N2O2/c1-25-11-15-7-8-16-19(12-2-5-14(27)6-3-12)26-18-9-4-13(21(22,23)24)10-17(18)20(16)28-15/h2-6,9-10,15-16,19-20,25-27H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1
InChIKeyFAUVTFXYMIODKA-LPWQTFTOSA-N
XLogP4.63
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 46881584) is 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)cc1.
What is the InChIKey of 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is FAUVTFXYMIODKA-LPWQTFTOSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-25-11-15-7-8-16-19(12-2-5-14(27)6-3-12)26-18-9-4-13(21(22,23)24)10-17(18)20(16)28-15/h2-6,9-10,15-16,19-20,25-27H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1.
What are the key properties of 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 392.42 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4aS,5R,10bS)-2-(methylaminomethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 46881584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).