4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C20H20F3NO3 — CID 143454430

IUPAC4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOC[C@@H]1CCC2C(c3ccc(O)cc3)Nc3ccc(C(F)(F)F)cc3C2O1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)12-3-8-17-16(9-12)19-15(7-6-14(10-25)27-19)18(24-17)11-1-4-13(26)5-2-11/h1-5,8-9,14-15,18-19,24-26H,6-7,10H2/t14-,15?,18?,19?/m0/s1
InChIKeyZSRWZRFNLTWXEM-PLDSJADBSA-N
MW379.38 g/mol
LogP4.41
Rot. Bonds2

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

4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 143454430) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID143454430
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOC[C@@H]1CCC2C(c3ccc(O)cc3)Nc3ccc(C(F)(F)F)cc3C2O1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)12-3-8-17-16(9-12)19-15(7-6-14(10-25)27-19)18(24-17)11-1-4-13(26)5-2-11/h1-5,8-9,14-15,18-19,24-26H,6-7,10H2/t14-,15?,18?,19?/m0/s1
InChIKeyZSRWZRFNLTWXEM-PLDSJADBSA-N
XLogP4.41
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
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
[(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
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
[(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
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
(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
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]-2-phenylethanamine
CID 59777999
1-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]-2-methylpropane-1,2-diamine
CID 59777923

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 143454430) is 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is OC[C@@H]1CCC2C(c3ccc(O)cc3)Nc3ccc(C(F)(F)F)cc3C2O1.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is ZSRWZRFNLTWXEM-PLDSJADBSA-N. The full InChI is InChI=1S/C20H20F3NO3/c21-20(22,23)12-3-8-17-16(9-12)19-15(7-6-14(10-25)27-19)18(24-17)11-1-4-13(26)5-2-11/h1-5,8-9,14-15,18-19,24-26H,6-7,10H2/t14-,15?,18?,19?/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 379.38 g/mol, XLogP of 4.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 143454430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).