N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide

C20H22ClF3N3O+ — CID 7491939

IUPACN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c1-2-26-8-10-27(11-9-26)18-7-6-16(21)13-17(18)25-19(28)14-4-3-5-15(12-14)20(22,23)24/h3-7,12-13H,2,8-11H2,1H3,(H,25,28)/p+1
InChIKeyKYEJMJQTTVCCRY-UHFFFAOYSA-O
MW412.86 g/mol
LogP3.34
Rot. Bonds4

About N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 7491939) has the molecular formula C20H22ClF3N3O+ and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID7491939
Molecular FormulaC20H22ClF3N3O+
Molecular Weight412.86 g/mol
Exact Mass412.14
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c1-2-26-8-10-27(11-9-26)18-7-6-16(21)13-17(18)25-19(28)14-4-3-5-15(12-14)20(22,23)24/h3-7,12-13H,2,8-11H2,1H3,(H,25,28)/p+1
InChIKeyKYEJMJQTTVCCRY-UHFFFAOYSA-O
XLogP3.34
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethylbenzamide
CID 7535503
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 7491968
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(trifluoromethyl)benzamide
CID 24979965
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
CID 7165092
N-(5-chloro-2-morpholin-4-ylphenyl)-3-fluorobenzamide
CID 952445
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 7491939) is N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide is CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KYEJMJQTTVCCRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClF3N3O/c1-2-26-8-10-27(11-9-26)18-7-6-16(21)13-17(18)25-19(28)14-4-3-5-15(12-14)20(22,23)24/h3-7,12-13H,2,8-11H2,1H3,(H,25,28)/p+1.
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 412.86 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 7491939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).