2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C18H22F3N3OS+2 — CID 8720454

IUPAC2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)14-3-1-4-15(11-14)22-17(25)13-24-8-6-23(7-9-24)12-16-5-2-10-26-16/h1-5,10-11H,6-9,12-13H2,(H,22,25)/p+2
InChIKeyOGBSOXXJZQLKEK-UHFFFAOYSA-P
MW385.46 g/mol
LogP0.69
Rot. Bonds5

About 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8720454) has the molecular formula C18H22F3N3OS+2 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8720454
Molecular FormulaC18H22F3N3OS+2
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Name2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)14-3-1-4-15(11-14)22-17(25)13-24-8-6-23(7-9-24)12-16-5-2-10-26-16/h1-5,10-11H,6-9,12-13H2,(H,22,25)/p+2
InChIKeyOGBSOXXJZQLKEK-UHFFFAOYSA-P
XLogP0.69
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
N-(thiophen-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 5035064
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
N-(3,4-difluorophenyl)-2-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8834778
N-(4-acetylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720588
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7345527
2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8999626
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711246
[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 9054962
2-thiophen-2-yl-N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]acetamide
CID 113048973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 8720454) is 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OGBSOXXJZQLKEK-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20F3N3OS/c19-18(20,21)14-3-1-4-15(11-14)22-17(25)13-24-8-6-23(7-9-24)12-16-5-2-10-26-16/h1-5,10-11H,6-9,12-13H2,(H,22,25)/p+2.
What are the key properties of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 385.46 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8720454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).