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

C24H28FN3O5 — CID 162802173

IUPAC2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CC1CC2OC(CNC(=O)NCc3ccccc3)C(O)C2O1)NCc1ccc(F)cc1
InChIInChI=1S/C24H28FN3O5/c25-17-8-6-16(7-9-17)12-26-21(29)11-18-10-19-23(32-18)22(30)20(33-19)14-28-24(31)27-13-15-4-2-1-3-5-15/h1-9,18-20,22-23,30H,10-14H2,(H,26,29)(H2,27,28,31)
InChIKeyKNHXBUJWAMHPEI-UHFFFAOYSA-N
MW457.50 g/mol
LogP1.62
Rot. Bonds8

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

2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 162802173) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[5-[(benzylcarbamoylamino)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-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID162802173
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CC1CC2OC(CNC(=O)NCc3ccccc3)C(O)C2O1)NCc1ccc(F)cc1
InChIInChI=1S/C24H28FN3O5/c25-17-8-6-16(7-9-17)12-26-21(29)11-18-10-19-23(32-18)22(30)20(33-19)14-28-24(31)27-13-15-4-2-1-3-5-15/h1-9,18-20,22-23,30H,10-14H2,(H,26,29)(H2,27,28,31)
InChIKeyKNHXBUJWAMHPEI-UHFFFAOYSA-N
XLogP1.62
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-[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-[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-[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-[(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
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744662
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-[(2R,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 162797085
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(benzylcarbamoylamino)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-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 162802173) is 2-[5-[(benzylcarbamoylamino)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-[(benzylcarbamoylamino)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-[(benzylcarbamoylamino)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(CNC(=O)NCc3ccccc3)C(O)C2O1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is KNHXBUJWAMHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c25-17-8-6-16(7-9-17)12-26-21(29)11-18-10-19-23(32-18)22(30)20(33-19)14-28-24(31)27-13-15-4-2-1-3-5-15/h1-9,18-20,22-23,30H,10-14H2,(H,26,29)(H2,27,28,31).
What are the key properties of 2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[5-[(benzylcarbamoylamino)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 457.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(benzylcarbamoylamino)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 162802173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).