(7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

C23H25F3N2O5 — CID 87054936

IUPAC(7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccn4)OCCC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C23H25F3N2O5/c1-30-19-14-16(5-6-18(19)31-12-13-33-23(24,25)26)21(29)28-10-8-22(17(15-28)7-11-32-22)20-4-2-3-9-27-20/h2-6,9,14,17H,7-8,10-13,15H2,1H3
InChIKeyNUYRCVGEYINIII-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.78
Rot. Bonds7

About (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

(7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (PubChem CID 87054936) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name(7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
PubChem CID87054936
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name(7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccn4)OCCC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C23H25F3N2O5/c1-30-19-14-16(5-6-18(19)31-12-13-33-23(24,25)26)21(29)28-10-8-22(17(15-28)7-11-32-22)20-4-2-3-9-27-20/h2-6,9,14,17H,7-8,10-13,15H2,1H3
InChIKeyNUYRCVGEYINIII-UHFFFAOYSA-N
XLogP3.78
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The IUPAC name of (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (CID 87054936) is (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.
What is the SMILES notation for (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The canonical SMILES for (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is COc1cc(C(=O)N2CCC3(c4ccccn4)OCCC3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The InChIKey is NUYRCVGEYINIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-30-19-14-16(5-6-18(19)31-12-13-33-23(24,25)26)21(29)28-10-8-22(17(15-28)7-11-32-22)20-4-2-3-9-27-20/h2-6,9,14,17H,7-8,10-13,15H2,1H3.
What are the key properties of (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
(7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone has a molecular weight of 466.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7a-pyridin-2-yl-2,3,3a,4,6,7-hexahydrofuro[3,2-c]pyridin-5-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 87054936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).