[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C19H29F3N4O3+2 — CID 9366291

IUPAC[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O3/c1-4-25-9-11-26(12-10-25)18(28)14(2)24(3)13-17(27)23-15-5-7-16(8-6-15)29-19(20,21)22/h5-8,14H,4,9-13H2,1-3H3,(H,23,27)/p+2/t14-/m1/s1
InChIKeyQVUMXSRDCNQBMA-CQSZACIVSA-P
MW418.46 g/mol
LogP-0.83
Rot. Bonds7

About [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 9366291) has the molecular formula C19H29F3N4O3+2 and a molecular weight of 418.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
PubChem CID9366291
Molecular FormulaC19H29F3N4O3+2
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O3/c1-4-25-9-11-26(12-10-25)18(28)14(2)24(3)13-17(27)23-15-5-7-16(8-6-15)29-19(20,21)22/h5-8,14H,4,9-13H2,1-3H3,(H,23,27)/p+2/t14-/m1/s1
InChIKeyQVUMXSRDCNQBMA-CQSZACIVSA-P
XLogP-0.83
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222635
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium
CID 9222292
2-[4-(2-methoxyacetyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020903
[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642357
2-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 118712050
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium
CID 2098849
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020877
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 8777313
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642492
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The IUPAC name of [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 9366291) is [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.
What is the SMILES notation for [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The canonical SMILES for [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is CC[NH+]1CCN(C(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The InChIKey is QVUMXSRDCNQBMA-CQSZACIVSA-P. The full InChI is InChI=1S/C19H27F3N4O3/c1-4-25-9-11-26(12-10-25)18(28)14(2)24(3)13-17(27)23-15-5-7-16(8-6-15)29-19(20,21)22/h5-8,14H,4,9-13H2,1-3H3,(H,23,27)/p+2/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 418.46 g/mol, XLogP of -0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 9366291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).