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

C27H25Cl2F3N2O2 — CID 54577560

IUPAC5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
SMILESCC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIInChI=1S/C27H25Cl2F3N2O2/c1-25(2,18-5-7-21(8-6-18)35-27(30,31)32)34-12-9-26(10-13-34)24-22(4-3-11-33-24)23(36-26)17-14-19(28)16-20(29)15-17/h3-8,11,14-16,23H,9-10,12-13H2,1-2H3
InChIKeyFFNZXOCLDRPABP-UHFFFAOYSA-N
MW537.41 g/mol
LogP7.63
Rot. Bonds4

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

5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] (PubChem CID 54577560) has the molecular formula C27H25Cl2F3N2O2 and a molecular weight of 537.41 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine].

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
PubChem CID54577560
Molecular FormulaC27H25Cl2F3N2O2
Molecular Weight537.41 g/mol
Exact Mass536.12
IUPAC Name5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
SMILESCC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIInChI=1S/C27H25Cl2F3N2O2/c1-25(2,18-5-7-21(8-6-18)35-27(30,31)32)34-12-9-26(10-13-34)24-22(4-3-11-33-24)23(36-26)17-14-19(28)16-20(29)15-17/h3-8,11,14-16,23H,9-10,12-13H2,1-2H3
InChIKeyFFNZXOCLDRPABP-UHFFFAOYSA-N
XLogP7.63
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 57.63
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'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
The IUPAC name of 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] (CID 54577560) is 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine].
What is the SMILES notation for 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
The canonical SMILES for 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] is CC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12.
What is the InChIKey of 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
The InChIKey is FFNZXOCLDRPABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O2/c1-25(2,18-5-7-21(8-6-18)35-27(30,31)32)34-12-9-26(10-13-34)24-22(4-3-11-33-24)23(36-26)17-14-19(28)16-20(29)15-17/h3-8,11,14-16,23H,9-10,12-13H2,1-2H3.
What are the key properties of 5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]?
5-(3,5-dichlorophenyl)-1'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] has a molecular weight of 537.41 g/mol, XLogP of 7.63, 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'-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine] is sourced from PubChem (CID 54577560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).