1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C25H22ClF3N2O2 — CID 57402298

IUPAC1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccc(Cl)cn2)c2ccccc23)cc1
InChIInChI=1S/C25H22ClF3N2O2/c26-18-7-10-22(30-15-18)23-20-3-1-2-4-21(20)24(33-23)11-13-31(14-12-24)16-17-5-8-19(9-6-17)32-25(27,28)29/h1-10,15,23H,11-14,16H2
InChIKeyWOZKQSJEEDBCPZ-UHFFFAOYSA-N
MW474.91 g/mol
LogP6.24
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57402298) has the molecular formula C25H22ClF3N2O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57402298
Molecular FormulaC25H22ClF3N2O2
Molecular Weight474.91 g/mol
Exact Mass474.13
IUPAC Name1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccc(Cl)cn2)c2ccccc23)cc1
InChIInChI=1S/C25H22ClF3N2O2/c26-18-7-10-22(30-15-18)23-20-3-1-2-4-21(20)24(33-23)11-13-31(14-12-24)16-17-5-8-19(9-6-17)32-25(27,28)29/h1-10,15,23H,11-14,16H2
InChIKeyWOZKQSJEEDBCPZ-UHFFFAOYSA-N
XLogP6.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.91
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57402298) is 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccc(Cl)cn2)c2ccccc23)cc1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is WOZKQSJEEDBCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O2/c26-18-7-10-22(30-15-18)23-20-3-1-2-4-21(20)24(33-23)11-13-31(14-12-24)16-17-5-8-19(9-6-17)32-25(27,28)29/h1-10,15,23H,11-14,16H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 474.91 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57402298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).