2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C21H25ClFN3O2 — CID 16812919

IUPAC2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2c(F)cccc2Cl)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25ClFN3O2/c1-25-10-12-26(13-11-25)19(15-6-8-16(28-2)9-7-15)14-24-21(27)20-17(22)4-3-5-18(20)23/h3-9,19H,10-14H2,1-2H3,(H,24,27)
InChIKeyBQKLGSFHAHUAOF-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.21
Rot. Bonds6

About 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 16812919) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID16812919
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2c(F)cccc2Cl)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25ClFN3O2/c1-25-10-12-26(13-11-25)19(15-6-8-16(28-2)9-7-15)14-24-21(27)20-17(22)4-3-5-18(20)23/h3-9,19H,10-14H2,1-2H3,(H,24,27)
InChIKeyBQKLGSFHAHUAOF-UHFFFAOYSA-N
XLogP3.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 16812919) is 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is COc1ccc(C(CNC(=O)c2c(F)cccc2Cl)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is BQKLGSFHAHUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-25-10-12-26(13-11-25)19(15-6-8-16(28-2)9-7-15)14-24-21(27)20-17(22)4-3-5-18(20)23/h3-9,19H,10-14H2,1-2H3,(H,24,27).
What are the key properties of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 405.90 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).