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

C25H21Cl2F3N2O — CID 57393567

IUPAC1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIInChI=1S/C25H21Cl2F3N2O/c26-18-11-16(12-19(27)13-18)23-21-3-1-2-4-22(21)24(33-23)7-9-32(10-8-24)15-20-6-5-17(14-31-20)25(28,29)30/h1-6,11-14,23H,7-10,15H2
InChIKeyITTNKFJZJUZWPS-UHFFFAOYSA-N
MW493.36 g/mol
LogP7.02
Rot. Bonds3

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

1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57393567) has the molecular formula C25H21Cl2F3N2O and a molecular weight of 493.36 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57393567
Molecular FormulaC25H21Cl2F3N2O
Molecular Weight493.36 g/mol
Exact Mass492.10
IUPAC Name1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIInChI=1S/C25H21Cl2F3N2O/c26-18-11-16(12-19(27)13-18)23-21-3-1-2-4-22(21)24(33-23)7-9-32(10-8-24)15-20-6-5-17(14-31-20)25(28,29)30/h1-6,11-14,23H,7-10,15H2
InChIKeyITTNKFJZJUZWPS-UHFFFAOYSA-N
XLogP7.02
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57393567) is 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is ITTNKFJZJUZWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O/c26-18-11-16(12-19(27)13-18)23-21-3-1-2-4-22(21)24(33-23)7-9-32(10-8-24)15-20-6-5-17(14-31-20)25(28,29)30/h1-6,11-14,23H,7-10,15H2.
What are the key properties of 1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(3,5-dichlorophenyl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 493.36 g/mol, XLogP of 7.02, 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'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).