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

C25H31F3N2O3 — CID 123140178

IUPAC3-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
SMILESCC(C)CC(O)c1cnc(C(C)C)c2c1C1(CCOCC1)OC2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H31F3N2O3/c1-14(2)11-19(31)17-13-30-22(15(3)4)20-21(17)24(7-9-32-10-8-24)33-23(20)18-6-5-16(12-29-18)25(26,27)28/h5-6,12-15,19,23,31H,7-11H2,1-4H3
InChIKeyWXNBICKHGHLGOZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.82
Rot. Bonds5

About 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

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 (PubChem CID 123140178) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123140178
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name3-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
SMILESCC(C)CC(O)c1cnc(C(C)C)c2c1C1(CCOCC1)OC2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H31F3N2O3/c1-14(2)11-19(31)17-13-30-22(15(3)4)20-21(17)24(7-9-32-10-8-24)33-23(20)18-6-5-16(12-29-18)25(26,27)28/h5-6,12-15,19,23,31H,7-11H2,1-4H3
InChIKeyWXNBICKHGHLGOZ-UHFFFAOYSA-N
XLogP5.82
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 162589450
CID 53467754
CID 53467754
tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77227929
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
(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53466663
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
(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate
CID 163796840
(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
(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
[(3S,6R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 162560796
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
2-(4-methyloxan-2-yl)-5-(trifluoromethyl)pyridine
CID 129085545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(O)c1cnc(C(C)C)c2c1C1(CCOCC1)OC2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 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?
The InChIKey is WXNBICKHGHLGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-14(2)11-19(31)17-13-30-22(15(3)4)20-21(17)24(7-9-32-10-8-24)33-23(20)18-6-5-16(12-29-18)25(26,27)28/h5-6,12-15,19,23,31H,7-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 464.53 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123140178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).