4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide

C23H22F2N2O4 — CID 75366943

IUPAC4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N2O4/c24-16-5-1-14(2-6-16)21-12-18(27-31-21)11-19-9-10-20(28)22(30-19)13-26-23(29)15-3-7-17(25)8-4-15/h1-8,12,19-20,22,28H,9-11,13H2,(H,26,29)/t19-,20-,22+/m0/s1
InChIKeyFZISPELVYDQIRU-JAXLGGSGSA-N
MW428.44 g/mol
LogP3.50
Rot. Bonds6

About 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide

4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide (PubChem CID 75366943) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
PubChem CID75366943
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N2O4/c24-16-5-1-14(2-6-16)21-12-18(27-31-21)11-19-9-10-20(28)22(30-19)13-26-23(29)15-3-7-17(25)8-4-15/h1-8,12,19-20,22,28H,9-11,13H2,(H,26,29)/t19-,20-,22+/m0/s1
InChIKeyFZISPELVYDQIRU-JAXLGGSGSA-N
XLogP3.50
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide (CID 75366943) is 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide?
The InChIKey is FZISPELVYDQIRU-JAXLGGSGSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c24-16-5-1-14(2-6-16)21-12-18(27-31-21)11-19-9-10-20(28)22(30-19)13-26-23(29)15-3-7-17(25)8-4-15/h1-8,12,19-20,22,28H,9-11,13H2,(H,26,29)/t19-,20-,22+/m0/s1.
What are the key properties of 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide?
4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide has a molecular weight of 428.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide is sourced from PubChem (CID 75366943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).