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'-azetidine]-6-one

C25H20F6N2O3 — CID 167058102

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'-azetidine]-6-one
SMILESO=c1ccc2c([nH]1)OC1(C2)CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C25H20F6N2O3/c26-24(27,28)23(35,25(29,30)31)19-8-5-17(6-9-19)16-3-1-15(2-4-16)12-33-13-22(14-33)11-18-7-10-20(34)32-21(18)36-22/h1-10,35H,11-14H2,(H,32,34)
InChIKeyBKHDQORXOOFROS-UHFFFAOYSA-N
MW510.43 g/mol
LogP4.54
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'-azetidine]-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'-azetidine]-6-one (PubChem CID 167058102) has the molecular formula C25H20F6N2O3 and a molecular weight of 510.43 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'-azetidine]-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'-azetidine]-6-one
PubChem CID167058102
Molecular FormulaC25H20F6N2O3
Molecular Weight510.43 g/mol
Exact Mass510.14
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'-azetidine]-6-one
SMILESO=c1ccc2c([nH]1)OC1(C2)CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C25H20F6N2O3/c26-24(27,28)23(35,25(29,30)31)19-8-5-17(6-9-19)16-3-1-15(2-4-16)12-33-13-22(14-33)11-18-7-10-20(34)32-21(18)36-22/h1-10,35H,11-14H2,(H,32,34)
InChIKeyBKHDQORXOOFROS-UHFFFAOYSA-N
XLogP4.54
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 54.54
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'-azetidine]-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'-azetidine]-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'-azetidine]-6-one (CID 167058102) 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'-azetidine]-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'-azetidine]-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'-azetidine]-6-one is O=c1ccc2c([nH]1)OC1(C2)CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)C1.
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'-azetidine]-6-one?
The InChIKey is BKHDQORXOOFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O3/c26-24(27,28)23(35,25(29,30)31)19-8-5-17(6-9-19)16-3-1-15(2-4-16)12-33-13-22(14-33)11-18-7-10-20(34)32-21(18)36-22/h1-10,35H,11-14H2,(H,32,34).
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'-azetidine]-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'-azetidine]-6-one has a molecular weight of 510.43 g/mol, XLogP of 4.54, 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'-azetidine]-6-one is sourced from PubChem (CID 167058102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).