1'-[[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

C26H22F6N2O3 — CID 167058099

IUPAC1'-[[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(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)C1)C2
InChIInChI=1S/C26H22F6N2O3/c27-25(28,29)24(36,26(30,31)32)20-8-5-18(6-9-20)17-3-1-16(2-4-17)14-34-12-11-23(15-34)13-19-7-10-21(35)33-22(19)37-23/h1-10,36H,11-15H2,(H,33,35)
InChIKeyIEGIKOATNOTMNP-UHFFFAOYSA-N
MW524.46 g/mol
LogP4.93
Rot. Bonds4

About 1'-[[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'-[[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 167058099) has the molecular formula C26H22F6N2O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is 1'-[[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'-[[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 CID167058099
Molecular FormulaC26H22F6N2O3
Molecular Weight524.46 g/mol
Exact Mass524.15
IUPAC Name1'-[[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(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)C1)C2
InChIInChI=1S/C26H22F6N2O3/c27-25(28,29)24(36,26(30,31)32)20-8-5-18(6-9-20)17-3-1-16(2-4-17)14-34-12-11-23(15-34)13-19-7-10-21(35)33-22(19)37-23/h1-10,36H,11-15H2,(H,33,35)
InChIKeyIEGIKOATNOTMNP-UHFFFAOYSA-N
XLogP4.93
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-[[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'-[[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'-[[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 167058099) is 1'-[[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'-[[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'-[[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(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)C1)C2.
What is the InChIKey of 1'-[[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 IEGIKOATNOTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O3/c27-25(28,29)24(36,26(30,31)32)20-8-5-18(6-9-20)17-3-1-16(2-4-17)14-34-12-11-23(15-34)13-19-7-10-21(35)33-22(19)37-23/h1-10,36H,11-15H2,(H,33,35).
What are the key properties of 1'-[[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'-[[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 524.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[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 167058099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).