(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C26H31F3N2O2 — CID 58956767

IUPAC(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCC(OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H31F3N2O2/c1-31-13-11-19(12-14-31)32-16-20-8-9-21-24(17-5-3-2-4-6-17)30-23-10-7-18(26(27,28)29)15-22(23)25(21)33-20/h2-7,10,15,19-21,24-25,30H,8-9,11-14,16H2,1H3/t20-,21+,24+,25+/m1/s1
InChIKeyCRYIGTIKJAZSCD-QKYMMTCKSA-N
MW460.54 g/mol
LogP5.82
Rot. Bonds4

About (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956767) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956767
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCC(OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H31F3N2O2/c1-31-13-11-19(12-14-31)32-16-20-8-9-21-24(17-5-3-2-4-6-17)30-23-10-7-18(26(27,28)29)15-22(23)25(21)33-20/h2-7,10,15,19-21,24-25,30H,8-9,11-14,16H2,1H3/t20-,21+,24+,25+/m1/s1
InChIKeyCRYIGTIKJAZSCD-QKYMMTCKSA-N
XLogP5.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956767) is (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CN1CCC(OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is CRYIGTIKJAZSCD-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-31-13-11-19(12-14-31)32-16-20-8-9-21-24(17-5-3-2-4-6-17)30-23-10-7-18(26(27,28)29)15-22(23)25(21)33-20/h2-7,10,15,19-21,24-25,30H,8-9,11-14,16H2,1H3/t20-,21+,24+,25+/m1/s1.
What are the key properties of (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 460.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).