methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate

C21H19F4NO3 — CID 154072312

IUPACmethyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3OCCC[C@H]23)c(F)c1
InChIInChI=1S/C21H19F4NO3/c1-28-20(27)11-4-6-13(16(22)9-11)18-14-3-2-8-29-19(14)15-10-12(21(23,24)25)5-7-17(15)26-18/h4-7,9-10,14,18-19,26H,2-3,8H2,1H3/t14-,18+,19-/m1/s1
InChIKeyWCFUMAGPAGQLMS-MDASCCDHSA-N
MW409.38 g/mol
LogP5.27
Rot. Bonds2

About methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate

methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate (PubChem CID 154072312) has the molecular formula C21H19F4NO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate
PubChem CID154072312
Molecular FormulaC21H19F4NO3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Namemethyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3OCCC[C@H]23)c(F)c1
InChIInChI=1S/C21H19F4NO3/c1-28-20(27)11-4-6-13(16(22)9-11)18-14-3-2-8-29-19(14)15-10-12(21(23,24)25)5-7-17(15)26-18/h4-7,9-10,14,18-19,26H,2-3,8H2,1H3/t14-,18+,19-/m1/s1
InChIKeyWCFUMAGPAGQLMS-MDASCCDHSA-N
XLogP5.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate (CID 154072312) is methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3OCCC[C@H]23)c(F)c1.
What is the InChIKey of methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate?
The InChIKey is WCFUMAGPAGQLMS-MDASCCDHSA-N. The full InChI is InChI=1S/C21H19F4NO3/c1-28-20(27)11-4-6-13(16(22)9-11)18-14-3-2-8-29-19(14)15-10-12(21(23,24)25)5-7-17(15)26-18/h4-7,9-10,14,18-19,26H,2-3,8H2,1H3/t14-,18+,19-/m1/s1.
What are the key properties of methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate?
methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate has a molecular weight of 409.38 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate is sourced from PubChem (CID 154072312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).