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

C23H23ClFN5O3 — CID 66928819

IUPACN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)cc2)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C23H23ClFN5O3/c1-29-22(19(24)13-27-29)18-12-17(28-23(32)15-2-4-16(25)5-3-15)6-7-20(18)33-11-10-30-9-8-26-21(31)14-30/h2-7,12-13H,8-11,14H2,1H3,(H,26,31)(H,28,32)
InChIKeyGIEOTTUVLARGAC-UHFFFAOYSA-N
MW471.92 g/mol
LogP2.94
Rot. Bonds7

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

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide (PubChem CID 66928819) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide
PubChem CID66928819
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)cc2)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C23H23ClFN5O3/c1-29-22(19(24)13-27-29)18-12-17(28-23(32)15-2-4-16(25)5-3-15)6-7-20(18)33-11-10-30-9-8-26-21(31)14-30/h2-7,12-13H,8-11,14H2,1H3,(H,26,31)(H,28,32)
InChIKeyGIEOTTUVLARGAC-UHFFFAOYSA-N
XLogP2.94
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide (CID 66928819) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide is Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)cc2)ccc1OCCN1CCNC(=O)C1.
What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide?
The InChIKey is GIEOTTUVLARGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-29-22(19(24)13-27-29)18-12-17(28-23(32)15-2-4-16(25)5-3-15)6-7-20(18)33-11-10-30-9-8-26-21(31)14-30/h2-7,12-13H,8-11,14H2,1H3,(H,26,31)(H,28,32).
What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide?
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide has a molecular weight of 471.92 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 66928819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).