N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide

C25H27ClFN5O3 — CID 46833372

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2c(Cl)cnn2C)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-17(33)32-10-8-31(9-11-32)12-13-35-23-7-6-20(15-21(23)24-22(26)16-28-30(24)2)29-25(34)18-4-3-5-19(27)14-18/h3-7,14-16H,8-13H2,1-2H3,(H,29,34)
InChIKeyLLRONEDNDVJZGN-UHFFFAOYSA-N
MW499.97 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide (PubChem CID 46833372) 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-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide
PubChem CID46833372
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2c(Cl)cnn2C)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-17(33)32-10-8-31(9-11-32)12-13-35-23-7-6-20(15-21(23)24-22(26)16-28-30(24)2)29-25(34)18-4-3-5-19(27)14-18/h3-7,14-16H,8-13H2,1-2H3,(H,29,34)
InChIKeyLLRONEDNDVJZGN-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-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide (CID 46833372) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide is CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2c(Cl)cnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide?
The InChIKey is LLRONEDNDVJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-17(33)32-10-8-31(9-11-32)12-13-35-23-7-6-20(15-21(23)24-22(26)16-28-30(24)2)29-25(34)18-4-3-5-19(27)14-18/h3-7,14-16H,8-13H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-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-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluorobenzamide is sourced from PubChem (CID 46833372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).