1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol

C26H25F3N2O2 — CID 45487640

IUPAC1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol
SMILESCC(O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H25F3N2O2/c1-25(32,20-6-7-22(27)23(28)13-20)19-4-2-17(3-5-19)15-31-10-8-26(9-11-31)21-14-30-24(29)12-18(21)16-33-26/h2-7,12-14,32H,8-11,15-16H2,1H3
InChIKeyFZEMPTLYQJKICO-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.78
Rot. Bonds4

About 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol

1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol (PubChem CID 45487640) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol
PubChem CID45487640
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol
SMILESCC(O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H25F3N2O2/c1-25(32,20-6-7-22(27)23(28)13-20)19-4-2-17(3-5-19)15-31-10-8-26(9-11-31)21-14-30-24(29)12-18(21)16-33-26/h2-7,12-14,32H,8-11,15-16H2,1H3
InChIKeyFZEMPTLYQJKICO-UHFFFAOYSA-N
XLogP4.78
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol (CID 45487640) is 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol is CC(O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol?
The InChIKey is FZEMPTLYQJKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-25(32,20-6-7-22(27)23(28)13-20)19-4-2-17(3-5-19)15-31-10-8-26(9-11-31)21-14-30-24(29)12-18(21)16-33-26/h2-7,12-14,32H,8-11,15-16H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol?
1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol has a molecular weight of 454.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]ethanol is sourced from PubChem (CID 45487640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).