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

C22H29F3N2O4 — CID 162903937

IUPAC2-[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
SMILESO=C(CC1CC2OC(CNC3CCC(F)(F)CC3)C(O)C2O1)NCc1ccc(F)cc1
InChIInChI=1S/C22H29F3N2O4/c23-14-3-1-13(2-4-14)11-27-19(28)10-16-9-17-21(30-16)20(29)18(31-17)12-26-15-5-7-22(24,25)8-6-15/h1-4,15-18,20-21,26,29H,5-12H2,(H,27,28)
InChIKeyLCTNLIBORYHABU-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.29
Rot. Bonds7

About 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

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 (PubChem CID 162903937) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162903937
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name2-[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
SMILESO=C(CC1CC2OC(CNC3CCC(F)(F)CC3)C(O)C2O1)NCc1ccc(F)cc1
InChIInChI=1S/C22H29F3N2O4/c23-14-3-1-13(2-4-14)11-27-19(28)10-16-9-17-21(30-16)20(29)18(31-17)12-26-15-5-7-22(24,25)8-6-15/h1-4,15-18,20-21,26,29H,5-12H2,(H,27,28)
InChIKeyLCTNLIBORYHABU-UHFFFAOYSA-N
XLogP2.29
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162790503
2-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]acetamide
CID 60647225
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 162792934
2-[5-[[(2-chlorophenyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-propan-2-ylacetamide
CID 162793220
methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate
CID 163132528
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1CC2OC(CNC3CCC(F)(F)CC3)C(O)C2O1)NCc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is LCTNLIBORYHABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c23-14-3-1-13(2-4-14)11-27-19(28)10-16-9-17-21(30-16)20(29)18(31-17)12-26-15-5-7-22(24,25)8-6-15/h1-4,15-18,20-21,26,29H,5-12H2,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 442.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162903937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).