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

C21H22F2N2O5 — CID 25390172

IUPAC3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O5/c22-14-6-4-12(5-7-14)10-24-18(26)9-16-19(27)20(28)17(30-16)11-25-21(29)13-2-1-3-15(23)8-13/h1-8,16-17,19-20,27-28H,9-11H2,(H,24,26)(H,25,29)/t16-,17+,19-,20+/m0/s1
InChIKeyUOYQBZUOJMOXRU-KVPLUYHFSA-N
MW420.41 g/mol
LogP0.89
Rot. Bonds7

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

3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 25390172) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
PubChem CID25390172
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O5/c22-14-6-4-12(5-7-14)10-24-18(26)9-16-19(27)20(28)17(30-16)11-25-21(29)13-2-1-3-15(23)8-13/h1-8,16-17,19-20,27-28H,9-11H2,(H,24,26)(H,25,29)/t16-,17+,19-,20+/m0/s1
InChIKeyUOYQBZUOJMOXRU-KVPLUYHFSA-N
XLogP0.89
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (CID 25390172) is 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is O=C(C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1.
What is the InChIKey of 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is UOYQBZUOJMOXRU-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c22-14-6-4-12(5-7-14)10-24-18(26)9-16-19(27)20(28)17(30-16)11-25-21(29)13-2-1-3-15(23)8-13/h1-8,16-17,19-20,27-28H,9-11H2,(H,24,26)(H,25,29)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 420.41 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 25390172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).