N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide

C25H27ClFN5O3 — CID 66928772

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-17(33)32-11-9-31(10-12-32)13-14-35-24-6-4-19(16-20(24)23-7-8-28-30(23)2)29-25(34)18-3-5-22(27)21(26)15-18/h3-8,15-16H,9-14H2,1-2H3,(H,29,34)
InChIKeyAZYHXZVFECDJCK-UHFFFAOYSA-N
MW499.97 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide (PubChem CID 66928772) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide
PubChem CID66928772
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-17(33)32-11-9-31(10-12-32)13-14-35-24-6-4-19(16-20(24)23-7-8-28-30(23)2)29-25(34)18-3-5-22(27)21(26)15-18/h3-8,15-16H,9-14H2,1-2H3,(H,29,34)
InChIKeyAZYHXZVFECDJCK-UHFFFAOYSA-N
XLogP3.67
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide (CID 66928772) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide is CC(=O)N1CCN(CCOc2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2-c2ccnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide?
The InChIKey is AZYHXZVFECDJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-17(33)32-11-9-31(10-12-32)13-14-35-24-6-4-19(16-20(24)23-7-8-28-30(23)2)29-25(34)18-3-5-22(27)21(26)15-18/h3-8,15-16H,9-14H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide has a molecular weight of 499.97 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 66928772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).