1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C26H26ClF2N3O2 — CID 71233522

IUPAC1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(c1ccc(C(C)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12
InChIInChI=1S/C26H26ClF2N3O2/c1-17(22-8-7-18(16-30-22)25(2,28)29)31-13-10-26(11-14-31)21-6-4-3-5-20(21)24(34-26)23-15-19(27)9-12-32(23)33/h3-9,12,15-17,24H,10-11,13-14H2,1-2H3
InChIKeyXFYPAIPYOZLPCT-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.65
Rot. Bonds4

About 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 71233522) has the molecular formula C26H26ClF2N3O2 and a molecular weight of 485.96 g/mol. Its IUPAC name is 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID71233522
Molecular FormulaC26H26ClF2N3O2
Molecular Weight485.96 g/mol
Exact Mass485.17
IUPAC Name1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(c1ccc(C(C)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12
InChIInChI=1S/C26H26ClF2N3O2/c1-17(22-8-7-18(16-30-22)25(2,28)29)31-13-10-26(11-14-31)21-6-4-3-5-20(21)24(34-26)23-15-19(27)9-12-32(23)33/h3-9,12,15-17,24H,10-11,13-14H2,1-2H3
InChIKeyXFYPAIPYOZLPCT-UHFFFAOYSA-N
XLogP5.65
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 71233522) is 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CC(c1ccc(C(C)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12.
What is the InChIKey of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is XFYPAIPYOZLPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O2/c1-17(22-8-7-18(16-30-22)25(2,28)29)31-13-10-26(11-14-31)21-6-4-3-5-20(21)24(34-26)23-15-19(27)9-12-32(23)33/h3-9,12,15-17,24H,10-11,13-14H2,1-2H3.
What are the key properties of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 485.96 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 71233522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).