2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid

C26H21Cl2F3N2O4 — CID 54577785

IUPAC2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIInChI=1S/C26H21Cl2F3N2O4/c27-17-12-16(13-18(28)14-17)22-20-2-1-9-32-23(20)25(37-22)7-10-33(11-8-25)21(24(34)35)15-3-5-19(6-4-15)36-26(29,30)31/h1-6,9,12-14,21-22H,7-8,10-11H2,(H,34,35)
InChIKeyLRAVDJRDDIEAQM-UHFFFAOYSA-N
MW553.36 g/mol
LogP6.52
Rot. Bonds5

About 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid

2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 54577785) has the molecular formula C26H21Cl2F3N2O4 and a molecular weight of 553.36 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID54577785
Molecular FormulaC26H21Cl2F3N2O4
Molecular Weight553.36 g/mol
Exact Mass552.08
IUPAC Name2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIInChI=1S/C26H21Cl2F3N2O4/c27-17-12-16(13-18(28)14-17)22-20-2-1-9-32-23(20)25(37-22)7-10-33(11-8-25)21(24(34)35)15-3-5-19(6-4-15)36-26(29,30)31/h1-6,9,12-14,21-22H,7-8,10-11H2,(H,34,35)
InChIKeyLRAVDJRDDIEAQM-UHFFFAOYSA-N
XLogP6.52
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.36
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 54577785) is 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid is O=C(O)C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12.
What is the InChIKey of 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is LRAVDJRDDIEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O4/c27-17-12-16(13-18(28)14-17)22-20-2-1-9-32-23(20)25(37-22)7-10-33(11-8-25)21(24(34)35)15-3-5-19(6-4-15)36-26(29,30)31/h1-6,9,12-14,21-22H,7-8,10-11H2,(H,34,35).
What are the key properties of 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 553.36 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenyl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl]-2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 54577785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).