5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]

C25H21Cl2F3N2O2 — CID 57404019

IUPAC5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cccnc23)cc1
InChIInChI=1S/C25H21Cl2F3N2O2/c26-18-12-17(13-19(27)14-18)22-21-2-1-9-31-23(21)24(34-22)7-10-32(11-8-24)15-16-3-5-20(6-4-16)33-25(28,29)30/h1-6,9,12-14,22H,7-8,10-11,15H2
InChIKeyLKCGVBONYVRCLD-UHFFFAOYSA-N
MW509.36 g/mol
LogP6.90
Rot. Bonds4

About 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]

5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] (PubChem CID 57404019) has the molecular formula C25H21Cl2F3N2O2 and a molecular weight of 509.36 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine].

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
PubChem CID57404019
Molecular FormulaC25H21Cl2F3N2O2
Molecular Weight509.36 g/mol
Exact Mass508.09
IUPAC Name5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cccnc23)cc1
InChIInChI=1S/C25H21Cl2F3N2O2/c26-18-12-17(13-19(27)14-18)22-21-2-1-9-31-23(21)24(34-22)7-10-32(11-8-24)15-16-3-5-20(6-4-16)33-25(28,29)30/h1-6,9,12-14,22H,7-8,10-11,15H2
InChIKeyLKCGVBONYVRCLD-UHFFFAOYSA-N
XLogP6.90
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
The IUPAC name of 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] (CID 57404019) is 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine].
What is the SMILES notation for 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
The canonical SMILES for 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] is FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cccnc23)cc1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
The InChIKey is LKCGVBONYVRCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O2/c26-18-12-17(13-19(27)14-18)22-21-2-1-9-31-23(21)24(34-22)7-10-32(11-8-24)15-16-3-5-20(6-4-16)33-25(28,29)30/h1-6,9,12-14,22H,7-8,10-11,15H2.
What are the key properties of 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] has a molecular weight of 509.36 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] is sourced from PubChem (CID 57404019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).