2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C16H21ClF3N3O2+2 — CID 8804728

IUPAC2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC=C(Cl)C[NH+]1CC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19ClF3N3O2/c1-12(17)10-22-6-8-23(9-7-22)11-15(24)21-13-2-4-14(5-3-13)25-16(18,19)20/h2-5H,1,6-11H2,(H,21,24)/p+2
InChIKeyZVTAUICGSFIKNX-UHFFFAOYSA-P
MW379.81 g/mol
LogP0.06
Rot. Bonds6

About 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 8804728) has the molecular formula C16H21ClF3N3O2+2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID8804728
Molecular FormulaC16H21ClF3N3O2+2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Name2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC=C(Cl)C[NH+]1CC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19ClF3N3O2/c1-12(17)10-22-6-8-23(9-7-22)11-15(24)21-13-2-4-14(5-3-13)25-16(18,19)20/h2-5H,1,6-11H2,(H,21,24)/p+2
InChIKeyZVTAUICGSFIKNX-UHFFFAOYSA-P
XLogP0.06
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
2-[4-(2-methoxyacetyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020903
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020877
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 4577522
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8896609
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 8804728) is 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is C=C(Cl)C[NH+]1CC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is ZVTAUICGSFIKNX-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H19ClF3N3O2/c1-12(17)10-22-6-8-23(9-7-22)11-15(24)21-13-2-4-14(5-3-13)25-16(18,19)20/h2-5H,1,6-11H2,(H,21,24)/p+2.
What are the key properties of 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 379.81 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 8804728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).