N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

C21H23F4N3O — CID 18578180

IUPACN-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F4N3O/c1-27-9-11-28(12-10-27)19(15-5-7-18(22)8-6-15)14-26-20(29)16-3-2-4-17(13-16)21(23,24)25/h2-8,13,19H,9-12,14H2,1H3,(H,26,29)
InChIKeyHJGUTMYNYNFTAA-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.56
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 18578180) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID18578180
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC NameN-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F4N3O/c1-27-9-11-28(12-10-27)19(15-5-7-18(22)8-6-15)14-26-20(29)16-3-2-4-17(13-16)21(23,24)25/h2-8,13,19H,9-12,14H2,1H3,(H,26,29)
InChIKeyHJGUTMYNYNFTAA-UHFFFAOYSA-N
XLogP3.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 18578180) is N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HJGUTMYNYNFTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c1-27-9-11-28(12-10-27)19(15-5-7-18(22)8-6-15)14-26-20(29)16-3-2-4-17(13-16)21(23,24)25/h2-8,13,19H,9-12,14H2,1H3,(H,26,29).
What are the key properties of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 409.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18578180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).