2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C31H34F2N2O5 — CID 162931473

IUPAC2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CC3OC(CN(Cc4ccc(F)cc4)Cc4ccc(F)cc4)C(O)C3O2)cc1
InChIInChI=1S/C31H34F2N2O5/c1-38-25-12-6-20(7-13-25)16-34-29(36)15-26-14-27-31(39-26)30(37)28(40-27)19-35(17-21-2-8-23(32)9-3-21)18-22-4-10-24(33)11-5-22/h2-13,26-28,30-31,37H,14-19H2,1H3,(H,34,36)
InChIKeyKWUVFMNKFQNSJG-UHFFFAOYSA-N
MW552.62 g/mol
LogP3.97
Rot. Bonds11

About 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 162931473) has the molecular formula C31H34F2N2O5 and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID162931473
Molecular FormulaC31H34F2N2O5
Molecular Weight552.62 g/mol
Exact Mass552.24
IUPAC Name2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CC3OC(CN(Cc4ccc(F)cc4)Cc4ccc(F)cc4)C(O)C3O2)cc1
InChIInChI=1S/C31H34F2N2O5/c1-38-25-12-6-20(7-13-25)16-34-29(36)15-26-14-27-31(39-26)30(37)28(40-27)19-35(17-21-2-8-23(32)9-3-21)18-22-4-10-24(33)11-5-22/h2-13,26-28,30-31,37H,14-19H2,1H3,(H,34,36)
InChIKeyKWUVFMNKFQNSJG-UHFFFAOYSA-N
XLogP3.97
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 162903937
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 100661657
2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 162802173
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54648001
2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647995
N-[(4-fluorophenyl)methyl]-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 9222928
3-[(4-fluorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 109021164
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113150992
N-[(4-methoxyphenyl)methyl]-2-morpholin-2-ylacetamide
CID 66434532

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 162931473) is 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CC3OC(CN(Cc4ccc(F)cc4)Cc4ccc(F)cc4)C(O)C3O2)cc1.
What is the InChIKey of 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is KWUVFMNKFQNSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O5/c1-38-25-12-6-20(7-13-25)16-34-29(36)15-26-14-27-31(39-26)30(37)28(40-27)19-35(17-21-2-8-23(32)9-3-21)18-22-4-10-24(33)11-5-22/h2-13,26-28,30-31,37H,14-19H2,1H3,(H,34,36).
What are the key properties of 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 552.62 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 162931473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).