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

C24H21F3N2O2 — CID 45487652

IUPAC1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
SMILESFc1cc2c(cn1)C1(CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIInChI=1S/C24H21F3N2O2/c25-21-6-5-19(12-22(21)26)31-18-3-1-16(2-4-18)14-29-9-7-24(8-10-29)20-13-28-23(27)11-17(20)15-30-24/h1-6,11-13H,7-10,14-15H2
InChIKeyJFJGUHDHENWREH-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.31
Rot. Bonds4

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

1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] (PubChem CID 45487652) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
PubChem CID45487652
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
SMILESFc1cc2c(cn1)C1(CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIInChI=1S/C24H21F3N2O2/c25-21-6-5-19(12-22(21)26)31-18-3-1-16(2-4-18)14-29-9-7-24(8-10-29)20-13-28-23(27)11-17(20)15-30-24/h1-6,11-13H,7-10,14-15H2
InChIKeyJFJGUHDHENWREH-UHFFFAOYSA-N
XLogP5.31
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.31
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 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?
The IUPAC name of 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] (CID 45487652) is 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine].
What is the SMILES notation for 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?
The canonical SMILES for 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] is Fc1cc2c(cn1)C1(CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC1)OC2.
What is the InChIKey of 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?
The InChIKey is JFJGUHDHENWREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c25-21-6-5-19(12-22(21)26)31-18-3-1-16(2-4-18)14-29-9-7-24(8-10-29)20-13-28-23(27)11-17(20)15-30-24/h1-6,11-13H,7-10,14-15H2.
What are the key properties of 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?
1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] has a molecular weight of 426.44 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] is sourced from PubChem (CID 45487652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).