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

C20H19F4NO3 — CID 58956454

IUPAC4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
SMILESOCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)c(F)c1
InChIInChI=1S/C20H19F4NO3/c21-15-7-10(1-6-17(15)27)18-13-4-3-12(9-26)28-19(13)14-8-11(20(22,23)24)2-5-16(14)25-18/h1-2,5-8,12-13,18-19,25-27H,3-4,9H2/t12?,13-,18-,19-/m0/s1
InChIKeySAQTZYNGXFMTML-DEGYBPMOSA-N
MW397.37 g/mol
LogP4.55
Rot. Bonds2

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

4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (PubChem CID 58956454) has the molecular formula C20H19F4NO3 and a molecular weight of 397.37 g/mol. Its IUPAC name is 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
PubChem CID58956454
Molecular FormulaC20H19F4NO3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
SMILESOCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)c(F)c1
InChIInChI=1S/C20H19F4NO3/c21-15-7-10(1-6-17(15)27)18-13-4-3-12(9-26)28-19(13)14-8-11(20(22,23)24)2-5-16(14)25-18/h1-2,5-8,12-13,18-19,25-27H,3-4,9H2/t12?,13-,18-,19-/m0/s1
InChIKeySAQTZYNGXFMTML-DEGYBPMOSA-N
XLogP4.55
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143454430
[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956389
[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956672
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 91463579
3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 162581034
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylhydrazine
CID 59777911
N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1,3-diamine
CID 58956549
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate
CID 59778054
N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 59778039
3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol
CID 59777749

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The IUPAC name of 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (CID 58956454) is 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.
What is the SMILES notation for 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The canonical SMILES for 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)c(F)c1.
What is the InChIKey of 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The InChIKey is SAQTZYNGXFMTML-DEGYBPMOSA-N. The full InChI is InChI=1S/C20H19F4NO3/c21-15-7-10(1-6-17(15)27)18-13-4-3-12(9-26)28-19(13)14-8-11(20(22,23)24)2-5-16(14)25-18/h1-2,5-8,12-13,18-19,25-27H,3-4,9H2/t12?,13-,18-,19-/m0/s1.
What are the key properties of 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol has a molecular weight of 397.37 g/mol, XLogP of 4.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is sourced from PubChem (CID 58956454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).