2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide

C19H18F2N2O5 — CID 108564431

IUPAC2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C19H18F2N2O5/c20-11-1-2-13(14(21)9-11)18(27)22-12-3-5-23(6-4-12)19(28)10-7-15(24)17(26)16(25)8-10/h1-2,7-9,12,24-26H,3-6H2,(H,22,27)
InChIKeyAFLOYJWMYJVBCD-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.12
Rot. Bonds3

About 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide

2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide (PubChem CID 108564431) has the molecular formula C19H18F2N2O5 and a molecular weight of 392.36 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
PubChem CID108564431
Molecular FormulaC19H18F2N2O5
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C19H18F2N2O5/c20-11-1-2-13(14(21)9-11)18(27)22-12-3-5-23(6-4-12)19(28)10-7-15(24)17(26)16(25)8-10/h1-2,7-9,12,24-26H,3-6H2,(H,22,27)
InChIKeyAFLOYJWMYJVBCD-UHFFFAOYSA-N
XLogP2.12
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108562910
N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 108567325
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2-fluorobenzamide
CID 108549393
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
N-(1-ethylpiperidin-4-yl)-2,4-difluorobenzamide
CID 36811979
3-chloro-N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]benzamide
CID 108559879
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108561657
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
3-chloro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
CID 108550695
2,5-dichloro-N-[1-(4-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108554571
2-fluoro-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzamide
CID 108549339
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559484

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide (CID 108564431) is 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide?
The InChIKey is AFLOYJWMYJVBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O5/c20-11-1-2-13(14(21)9-11)18(27)22-12-3-5-23(6-4-12)19(28)10-7-15(24)17(26)16(25)8-10/h1-2,7-9,12,24-26H,3-6H2,(H,22,27).
What are the key properties of 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide?
2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide has a molecular weight of 392.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 108564431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).