N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide

C21H24F2N2O4 — CID 25390297

IUPACN-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
SMILESO=C(C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
InChIInChI=1S/C21H24F2N2O4/c22-15-5-1-13(2-6-15)10-24-12-18-21(28)20(27)17(29-18)9-19(26)25-11-14-3-7-16(23)8-4-14/h1-8,17-18,20-21,24,27-28H,9-12H2,(H,25,26)/t17-,18+,20-,21+/m0/s1
InChIKeyDWXAUHFDAQPCKG-IZZBFERCSA-N
MW406.43 g/mol
LogP1.25
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide (PubChem CID 25390297) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
PubChem CID25390297
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
SMILESO=C(C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
InChIInChI=1S/C21H24F2N2O4/c22-15-5-1-13(2-6-15)10-24-12-18-21(28)20(27)17(29-18)9-19(26)25-11-14-3-7-16(23)8-4-14/h1-8,17-18,20-21,24,27-28H,9-12H2,(H,25,26)/t17-,18+,20-,21+/m0/s1
InChIKeyDWXAUHFDAQPCKG-IZZBFERCSA-N
XLogP1.25
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 46888141
2-[(3R,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 53382786
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652138
N-[[(3S,4R,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652227
(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 10426919
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390179
N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
CID 25390190
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide (CID 25390297) is N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide is O=C(C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide?
The InChIKey is DWXAUHFDAQPCKG-IZZBFERCSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c22-15-5-1-13(2-6-15)10-24-12-18-21(28)20(27)17(29-18)9-19(26)25-11-14-3-7-16(23)8-4-14/h1-8,17-18,20-21,24,27-28H,9-12H2,(H,25,26)/t17-,18+,20-,21+/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide has a molecular weight of 406.43 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide is sourced from PubChem (CID 25390297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).