1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one

C26H20F8N2O3 — CID 167058108

IUPAC1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one
SMILESO=c1ccc2c([nH]1)OC1(CCN(Cc3cc(F)c(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)c(F)c3)C1)C2
InChIInChI=1S/C26H20F8N2O3/c27-18-9-14(12-36-8-7-23(13-36)11-16-3-6-20(37)35-22(16)39-23)10-19(28)21(18)15-1-4-17(5-2-15)24(38,25(29,30)31)26(32,33)34/h1-6,9-10,38H,7-8,11-13H2,(H,35,37)
InChIKeyXSRPOIPOOIQOMW-UHFFFAOYSA-N
MW560.44 g/mol
LogP5.21
Rot. Bonds4

About 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one

1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one (PubChem CID 167058108) has the molecular formula C26H20F8N2O3 and a molecular weight of 560.44 g/mol. Its IUPAC name is 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one.

Molecular Properties

Compound Name1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one
PubChem CID167058108
Molecular FormulaC26H20F8N2O3
Molecular Weight560.44 g/mol
Exact Mass560.13
IUPAC Name1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one
SMILESO=c1ccc2c([nH]1)OC1(CCN(Cc3cc(F)c(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)c(F)c3)C1)C2
InChIInChI=1S/C26H20F8N2O3/c27-18-9-14(12-36-8-7-23(13-36)11-16-3-6-20(37)35-22(16)39-23)10-19(28)21(18)15-1-4-17(5-2-15)24(38,25(29,30)31)26(32,33)34/h1-6,9-10,38H,7-8,11-13H2,(H,35,37)
InChIKeyXSRPOIPOOIQOMW-UHFFFAOYSA-N
XLogP5.21
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one?
The IUPAC name of 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one (CID 167058108) is 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one.
What is the SMILES notation for 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one?
The canonical SMILES for 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one is O=c1ccc2c([nH]1)OC1(CCN(Cc3cc(F)c(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)c(F)c3)C1)C2.
What is the InChIKey of 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one?
The InChIKey is XSRPOIPOOIQOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8N2O3/c27-18-9-14(12-36-8-7-23(13-36)11-16-3-6-20(37)35-22(16)39-23)10-19(28)21(18)15-1-4-17(5-2-15)24(38,25(29,30)31)26(32,33)34/h1-6,9-10,38H,7-8,11-13H2,(H,35,37).
What are the key properties of 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one?
1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one has a molecular weight of 560.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3,5-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,3'-pyrrolidine]-6-one is sourced from PubChem (CID 167058108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).