3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide

C22H23N3O4 — CID 56883572

IUPAC3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NC[C@@H]2CCN(C(=O)Cc3ccccc3O)C[C@H]2O)c1
InChIInChI=1S/C22H23N3O4/c23-12-15-4-3-6-17(10-15)22(29)24-13-18-8-9-25(14-20(18)27)21(28)11-16-5-1-2-7-19(16)26/h1-7,10,18,20,26-27H,8-9,11,13-14H2,(H,24,29)/t18-,20+/m0/s1
InChIKeyPJOYZGLWNSTHCQ-AZUAARDMSA-N
MW393.44 g/mol
LogP1.45
Rot. Bonds5

About 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide

3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide (PubChem CID 56883572) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide
PubChem CID56883572
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NC[C@@H]2CCN(C(=O)Cc3ccccc3O)C[C@H]2O)c1
InChIInChI=1S/C22H23N3O4/c23-12-15-4-3-6-17(10-15)22(29)24-13-18-8-9-25(14-20(18)27)21(28)11-16-5-1-2-7-19(16)26/h1-7,10,18,20,26-27H,8-9,11,13-14H2,(H,24,29)/t18-,20+/m0/s1
InChIKeyPJOYZGLWNSTHCQ-AZUAARDMSA-N
XLogP1.45
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide (CID 56883572) is 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide is N#Cc1cccc(C(=O)NC[C@@H]2CCN(C(=O)Cc3ccccc3O)C[C@H]2O)c1.
What is the InChIKey of 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is PJOYZGLWNSTHCQ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-12-15-4-3-6-17(10-15)22(29)24-13-18-8-9-25(14-20(18)27)21(28)11-16-5-1-2-7-19(16)26/h1-7,10,18,20,26-27H,8-9,11,13-14H2,(H,24,29)/t18-,20+/m0/s1.
What are the key properties of 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide?
3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 393.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 56883572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).