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

C25H21F3N2O2 — CID 45487647

IUPAC(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone
SMILESO=C(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H21F3N2O2/c26-21-6-5-18(11-22(21)27)24(31)17-3-1-16(2-4-17)14-30-9-7-25(8-10-30)20-13-29-23(28)12-19(20)15-32-25/h1-6,11-13H,7-10,14-15H2
InChIKeyRRZYXZCEHAPBIS-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.75
Rot. Bonds4

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

(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone (PubChem CID 45487647) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone
PubChem CID45487647
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone
SMILESO=C(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H21F3N2O2/c26-21-6-5-18(11-22(21)27)24(31)17-3-1-16(2-4-17)14-30-9-7-25(8-10-30)20-13-29-23(28)12-19(20)15-32-25/h1-6,11-13H,7-10,14-15H2
InChIKeyRRZYXZCEHAPBIS-UHFFFAOYSA-N
XLogP4.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.75
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-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone (CID 45487647) is (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone is O=C(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone?
The InChIKey is RRZYXZCEHAPBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c26-21-6-5-18(11-22(21)27)24(31)17-3-1-16(2-4-17)14-30-9-7-25(8-10-30)20-13-29-23(28)12-19(20)15-32-25/h1-6,11-13H,7-10,14-15H2.
What are the key properties of (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone?
(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone has a molecular weight of 438.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanone is sourced from PubChem (CID 45487647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).