4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide

C19H17N3O4 — CID 71693238

IUPAC4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N[C@@H]3CO)cc2)cc1
InChIInChI=1S/C19H17N3O4/c20-9-12-1-3-14(4-2-12)19(25)21-15-7-5-13(6-8-15)18-16(10-23)22-17(24)11-26-18/h1-8,16,18,23H,10-11H2,(H,21,25)(H,22,24)/t16-,18-/m1/s1
InChIKeyRUZUMHBNNMOQMK-SJLPKXTDSA-N
MW351.36 g/mol
LogP1.36
Rot. Bonds4

About 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide

4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide (PubChem CID 71693238) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide
PubChem CID71693238
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N[C@@H]3CO)cc2)cc1
InChIInChI=1S/C19H17N3O4/c20-9-12-1-3-14(4-2-12)19(25)21-15-7-5-13(6-8-15)18-16(10-23)22-17(24)11-26-18/h1-8,16,18,23H,10-11H2,(H,21,25)(H,22,24)/t16-,18-/m1/s1
InChIKeyRUZUMHBNNMOQMK-SJLPKXTDSA-N
XLogP1.36
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide?
The IUPAC name of 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide (CID 71693238) is 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide is N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N[C@@H]3CO)cc2)cc1.
What is the InChIKey of 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide?
The InChIKey is RUZUMHBNNMOQMK-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H17N3O4/c20-9-12-1-3-14(4-2-12)19(25)21-15-7-5-13(6-8-15)18-16(10-23)22-17(24)11-26-18/h1-8,16,18,23H,10-11H2,(H,21,25)(H,22,24)/t16-,18-/m1/s1.
What are the key properties of 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide?
4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide has a molecular weight of 351.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]benzamide is sourced from PubChem (CID 71693238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).