1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C25H23Cl2FN2O — CID 57402301

IUPAC1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIInChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3
InChIKeyWGLYTPBNDLNJIS-UHFFFAOYSA-N
MW457.38 g/mol
LogP6.70
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57402301) has the molecular formula C25H23Cl2FN2O and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57402301
Molecular FormulaC25H23Cl2FN2O
Molecular Weight457.38 g/mol
Exact Mass456.12
IUPAC Name1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIInChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3
InChIKeyWGLYTPBNDLNJIS-UHFFFAOYSA-N
XLogP6.70
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57402301) is 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12.
What is the InChIKey of 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is WGLYTPBNDLNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 457.38 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-1'-[1-(5-fluoro-2-pyridinyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57402301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).