N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide

C19H22F3N4O3+ — CID 2125852

IUPACN-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)14-3-1-4-15(11-14)26-8-6-25(7-9-26)13-17(27)24-18(28)23-12-16-5-2-10-29-16/h1-5,10-11H,6-9,12-13H2,(H2,23,24,27,28)/p+1
InChIKeyWPQLUHGCJSUTIA-UHFFFAOYSA-O
MW411.40 g/mol
LogP1.03
Rot. Bonds5

About N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide

N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 2125852) has the molecular formula C19H22F3N4O3+ and a molecular weight of 411.40 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
PubChem CID2125852
Molecular FormulaC19H22F3N4O3+
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC NameN-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)14-3-1-4-15(11-14)26-8-6-25(7-9-26)13-17(27)24-18(28)23-12-16-5-2-10-29-16/h1-5,10-11H,6-9,12-13H2,(H2,23,24,27,28)/p+1
InChIKeyWPQLUHGCJSUTIA-UHFFFAOYSA-O
XLogP1.03
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethylcarbamoyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698399
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547713
N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111234096
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238
N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
N-(4-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547670
N-naphthalen-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548032
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526023
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2123025
N-(furan-2-ylmethyl)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 119068027
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (CID 2125852) is N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is WPQLUHGCJSUTIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)14-3-1-4-15(11-14)26-8-6-25(7-9-26)13-17(27)24-18(28)23-12-16-5-2-10-29-16/h1-5,10-11H,6-9,12-13H2,(H2,23,24,27,28)/p+1.
What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 411.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2125852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).