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

C25H24F3N3O — CID 45487660

IUPAC3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline
SMILESCN(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H24F3N3O/c1-30(20-6-7-22(26)23(27)13-20)19-4-2-17(3-5-19)15-31-10-8-25(9-11-31)21-14-29-24(28)12-18(21)16-32-25/h2-7,12-14H,8-11,15-16H2,1H3
InChIKeyIYEJAIHDFCXVRY-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.29
Rot. Bonds4

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

3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline (PubChem CID 45487660) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline
PubChem CID45487660
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline
SMILESCN(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H24F3N3O/c1-30(20-6-7-22(26)23(27)13-20)19-4-2-17(3-5-19)15-31-10-8-25(9-11-31)21-14-29-24(28)12-18(21)16-32-25/h2-7,12-14H,8-11,15-16H2,1H3
InChIKeyIYEJAIHDFCXVRY-UHFFFAOYSA-N
XLogP5.29
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
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 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline?
The IUPAC name of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline (CID 45487660) is 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline.
What is the SMILES notation for 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline?
The canonical SMILES for 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline is CN(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline?
The InChIKey is IYEJAIHDFCXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O/c1-30(20-6-7-22(26)23(27)13-20)19-4-2-17(3-5-19)15-31-10-8-25(9-11-31)21-14-29-24(28)12-18(21)16-32-25/h2-7,12-14H,8-11,15-16H2,1H3.
What are the key properties of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline?
3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline has a molecular weight of 439.48 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methylaniline is sourced from PubChem (CID 45487660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).