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'-azetidine]-6-one

C25H18F8N2O3 — CID 167057993

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'-azetidine]-6-one
SMILESO=c1ccc2c([nH]1)OC1(C2)CN(Cc2cc(F)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2)C1
InChIInChI=1S/C25H18F8N2O3/c26-17-7-13(10-35-11-22(12-35)9-15-3-6-19(36)34-21(15)38-22)8-18(27)20(17)14-1-4-16(5-2-14)23(37,24(28,29)30)25(31,32)33/h1-8,37H,9-12H2,(H,34,36)
InChIKeyCURKRHCTVIGWDE-UHFFFAOYSA-N
MW546.41 g/mol
LogP4.82
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'-azetidine]-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'-azetidine]-6-one (PubChem CID 167057993) has the molecular formula C25H18F8N2O3 and a molecular weight of 546.41 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'-azetidine]-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'-azetidine]-6-one
PubChem CID167057993
Molecular FormulaC25H18F8N2O3
Molecular Weight546.41 g/mol
Exact Mass546.12
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'-azetidine]-6-one
SMILESO=c1ccc2c([nH]1)OC1(C2)CN(Cc2cc(F)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2)C1
InChIInChI=1S/C25H18F8N2O3/c26-17-7-13(10-35-11-22(12-35)9-15-3-6-19(36)34-21(15)38-22)8-18(27)20(17)14-1-4-16(5-2-14)23(37,24(28,29)30)25(31,32)33/h1-8,37H,9-12H2,(H,34,36)
InChIKeyCURKRHCTVIGWDE-UHFFFAOYSA-N
XLogP4.82
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 54.82
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'-azetidine]-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'-azetidine]-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'-azetidine]-6-one (CID 167057993) 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'-azetidine]-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'-azetidine]-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'-azetidine]-6-one is O=c1ccc2c([nH]1)OC1(C2)CN(Cc2cc(F)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2)C1.
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'-azetidine]-6-one?
The InChIKey is CURKRHCTVIGWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8N2O3/c26-17-7-13(10-35-11-22(12-35)9-15-3-6-19(36)34-21(15)38-22)8-18(27)20(17)14-1-4-16(5-2-14)23(37,24(28,29)30)25(31,32)33/h1-8,37H,9-12H2,(H,34,36).
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'-azetidine]-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'-azetidine]-6-one has a molecular weight of 546.41 g/mol, XLogP of 4.82, 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'-azetidine]-6-one is sourced from PubChem (CID 167057993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).