4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide

C19H21FN2O4 — CID 75536643

IUPAC4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O4/c20-14-7-5-12(6-8-14)19(25)22-10-17-18(24)15(11-26-17)21-9-13-3-1-2-4-16(13)23/h1-8,15,17-18,21,23-24H,9-11H2,(H,22,25)/t15-,17-,18+/m1/s1
InChIKeyJFEFBAGRGRHQND-NXHRZFHOSA-N
MW360.39 g/mol
LogP1.18
Rot. Bonds6

About 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide

4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide (PubChem CID 75536643) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide
PubChem CID75536643
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O4/c20-14-7-5-12(6-8-14)19(25)22-10-17-18(24)15(11-26-17)21-9-13-3-1-2-4-16(13)23/h1-8,15,17-18,21,23-24H,9-11H2,(H,22,25)/t15-,17-,18+/m1/s1
InChIKeyJFEFBAGRGRHQND-NXHRZFHOSA-N
XLogP1.18
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide (CID 75536643) is 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
The InChIKey is JFEFBAGRGRHQND-NXHRZFHOSA-N. The full InChI is InChI=1S/C19H21FN2O4/c20-14-7-5-12(6-8-14)19(25)22-10-17-18(24)15(11-26-17)21-9-13-3-1-2-4-16(13)23/h1-8,15,17-18,21,23-24H,9-11H2,(H,22,25)/t15-,17-,18+/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide has a molecular weight of 360.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 75536643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).