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

C18H18F3NO2S — CID 70797094

IUPAC[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESOCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)10-3-6-14-13(8-10)17-12(5-4-11(9-23)24-17)16(22-14)15-2-1-7-25-15/h1-3,6-8,11-12,16-17,22-23H,4-5,9H2/t11?,12-,16+,17-/m0/s1
InChIKeyGJFYATYNVUYVNA-FVMCSLIISA-N
MW369.41 g/mol
LogP4.76
Rot. Bonds2

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

[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 70797094) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

Compound Name[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
PubChem CID70797094
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESOCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)10-3-6-14-13(8-10)17-12(5-4-11(9-23)24-17)16(22-14)15-2-1-7-25-15/h1-3,6-8,11-12,16-17,22-23H,4-5,9H2/t11?,12-,16+,17-/m0/s1
InChIKeyGJFYATYNVUYVNA-FVMCSLIISA-N
XLogP4.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The IUPAC name of [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 70797094) is [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.
What is the SMILES notation for [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The canonical SMILES for [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.
What is the InChIKey of [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The InChIKey is GJFYATYNVUYVNA-FVMCSLIISA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)10-3-6-14-13(8-10)17-12(5-4-11(9-23)24-17)16(22-14)15-2-1-7-25-15/h1-3,6-8,11-12,16-17,22-23H,4-5,9H2/t11?,12-,16+,17-/m0/s1.
What are the key properties of [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 369.41 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 70797094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).