1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol

C27H34F3NO4 — CID 123874613

IUPAC1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol
SMILESCOC(C)c1nc(CC(C)C)c(C(C)O)c2c1C(c1ccc(C(F)(F)F)cc1)OC21CCOCC1
InChIInChI=1S/C27H34F3NO4/c1-15(2)14-20-21(16(3)32)23-22(24(31-20)17(4)33-5)25(35-26(23)10-12-34-13-11-26)18-6-8-19(9-7-18)27(28,29)30/h6-9,15-17,25,32H,10-14H2,1-5H3
InChIKeySONOMVBFQIKVMM-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.18
Rot. Bonds6

About 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol

1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol (PubChem CID 123874613) has the molecular formula C27H34F3NO4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol.

Molecular Properties

Compound Name1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol
PubChem CID123874613
Molecular FormulaC27H34F3NO4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol
SMILESCOC(C)c1nc(CC(C)C)c(C(C)O)c2c1C(c1ccc(C(F)(F)F)cc1)OC21CCOCC1
InChIInChI=1S/C27H34F3NO4/c1-15(2)14-20-21(16(3)32)23-22(24(31-20)17(4)33-5)25(35-26(23)10-12-34-13-11-26)18-6-8-19(9-7-18)27(28,29)30/h6-9,15-17,25,32H,10-14H2,1-5H3
InChIKeySONOMVBFQIKVMM-UHFFFAOYSA-N
XLogP6.18
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
CID 163466825
7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 162589458
3-methyl-1-[4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]butan-1-ol
CID 123140178
1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol
CID 123313936
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxane]-9-ol
CID 71513647
tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 123141961
tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium
CID 163836651
tert-butyl-[7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77228051
CID 78055510
CID 78055510
[(3R,6R)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate
CID 162560793
tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
CID 77228096
(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol
CID 162590696

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol?
The IUPAC name of 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol (CID 123874613) is 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol.
What is the SMILES notation for 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol?
The canonical SMILES for 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol is COC(C)c1nc(CC(C)C)c(C(C)O)c2c1C(c1ccc(C(F)(F)F)cc1)OC21CCOCC1.
What is the InChIKey of 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol?
The InChIKey is SONOMVBFQIKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO4/c1-15(2)14-20-21(16(3)32)23-22(24(31-20)17(4)33-5)25(35-26(23)10-12-34-13-11-26)18-6-8-19(9-7-18)27(28,29)30/h6-9,15-17,25,32H,10-14H2,1-5H3.
What are the key properties of 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol?
1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol has a molecular weight of 493.57 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol is sourced from PubChem (CID 123874613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).