3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine

C25H32F2N2O — CID 161027623

IUPAC3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
SMILESCC(F)(F)c1cncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C25H32F2N2O/c1-23(26,27)21-16-20(17-28-18-21)8-2-4-10-24(22-9-3-7-14-29-22)13-15-30-25(19-24)11-5-6-12-25/h3,7,9,14,16-18H,2,4-6,8,10-13,15,19H2,1H3/t24-/m1/s1
InChIKeyNHEPXENORWIASR-XMMPIXPASA-N
MW414.54 g/mol
LogP6.36
Rot. Bonds7

About 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine

3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine (PubChem CID 161027623) has the molecular formula C25H32F2N2O and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
PubChem CID161027623
Molecular FormulaC25H32F2N2O
Molecular Weight414.54 g/mol
Exact Mass414.25
IUPAC Name3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
SMILESCC(F)(F)c1cncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C25H32F2N2O/c1-23(26,27)21-16-20(17-28-18-21)8-2-4-10-24(22-9-3-7-14-29-22)13-15-30-25(19-24)11-5-6-12-25/h3,7,9,14,16-18H,2,4-6,8,10-13,15,19H2,1H3/t24-/m1/s1
InChIKeyNHEPXENORWIASR-XMMPIXPASA-N
XLogP6.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
The IUPAC name of 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine (CID 161027623) is 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine is CC(F)(F)c1cncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
The InChIKey is NHEPXENORWIASR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32F2N2O/c1-23(26,27)21-16-20(17-28-18-21)8-2-4-10-24(22-9-3-7-14-29-22)13-15-30-25(19-24)11-5-6-12-25/h3,7,9,14,16-18H,2,4-6,8,10-13,15,19H2,1H3/t24-/m1/s1.
What are the key properties of 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine has a molecular weight of 414.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine is sourced from PubChem (CID 161027623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).