N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate

C13H18FN3O3 — CID 6918345

IUPACN-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate
SMILESCC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1.O
InChIInChI=1S/C13H16FN3O2.H2O/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11;/h2-5H,6-9H2,1H3,(H,15,19);1H2
InChIKeyYCRCWHFFTTVANS-UHFFFAOYSA-N
MW283.30 g/mol
LogP-0.19
Rot. Bonds2

About N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate

N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate (PubChem CID 6918345) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate.

Molecular Properties

Compound NameN-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate
PubChem CID6918345
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate
SMILESCC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1.O
InChIInChI=1S/C13H16FN3O2.H2O/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11;/h2-5H,6-9H2,1H3,(H,15,19);1H2
InChIKeyYCRCWHFFTTVANS-UHFFFAOYSA-N
XLogP-0.19
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate?
The IUPAC name of N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate (CID 6918345) is N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate.
What is the SMILES notation for N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate?
The canonical SMILES for N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate is CC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1.O.
What is the InChIKey of N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate?
The InChIKey is YCRCWHFFTTVANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2.H2O/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11;/h2-5H,6-9H2,1H3,(H,15,19);1H2.
What are the key properties of N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate?
N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate has a molecular weight of 283.30 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide;hydrate is sourced from PubChem (CID 6918345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).