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

C20H20F3NO — CID 59777691

IUPAC(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H20F3NO/c1-12-7-9-15-18(13-5-3-2-4-6-13)24-17-10-8-14(20(21,22)23)11-16(17)19(15)25-12/h2-6,8,10-12,15,18-19,24H,7,9H2,1H3/t12-,15-,18-,19-/m0/s1
InChIKeyVOIMOOLLKCIPKP-IHUDTTQWSA-N
MW347.38 g/mol
LogP5.73
Rot. Bonds1

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

(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 59777691) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID59777691
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H20F3NO/c1-12-7-9-15-18(13-5-3-2-4-6-13)24-17-10-8-14(20(21,22)23)11-16(17)19(15)25-12/h2-6,8,10-12,15,18-19,24H,7,9H2,1H3/t12-,15-,18-,19-/m0/s1
InChIKeyVOIMOOLLKCIPKP-IHUDTTQWSA-N
XLogP5.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,5R,10bS)-2-methyl-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 (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 59777691) is (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is VOIMOOLLKCIPKP-IHUDTTQWSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-12-7-9-15-18(13-5-3-2-4-6-13)24-17-10-8-14(20(21,22)23)11-16(17)19(15)25-12/h2-6,8,10-12,15,18-19,24H,7,9H2,1H3/t12-,15-,18-,19-/m0/s1.
What are the key properties of (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 347.38 g/mol, XLogP of 5.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 59777691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).