N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide

C18H25ClF3N3O+2 — CID 8818485

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)=CC[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23ClF3N3O/c1-13(2)5-6-24-7-9-25(10-8-24)12-17(26)23-14-3-4-16(19)15(11-14)18(20,21)22/h3-5,11H,6-10,12H2,1-2H3,(H,23,26)/p+2
InChIKeyYEHQTANOJTYTRN-UHFFFAOYSA-P
MW391.87 g/mol
LogP1.05
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8818485) has the molecular formula C18H25ClF3N3O+2 and a molecular weight of 391.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID8818485
Molecular FormulaC18H25ClF3N3O+2
Molecular Weight391.87 g/mol
Exact Mass391.16
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)=CC[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23ClF3N3O/c1-13(2)5-6-24-7-9-25(10-8-24)12-17(26)23-14-3-4-16(19)15(11-14)18(20,21)22/h3-5,11H,6-10,12H2,1-2H3,(H,23,26)/p+2
InChIKeyYEHQTANOJTYTRN-UHFFFAOYSA-P
XLogP1.05
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
2-acetamido-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
CID 60559581
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 5092989
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33165211
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dimethylanilino)acetamide
CID 109007487

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide (CID 8818485) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide is CC(C)=CC[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is YEHQTANOJTYTRN-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23ClF3N3O/c1-13(2)5-6-24-7-9-25(10-8-24)12-17(26)23-14-3-4-16(19)15(11-14)18(20,21)22/h3-5,11H,6-10,12H2,1-2H3,(H,23,26)/p+2.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 391.87 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8818485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).