(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C21H26F3N3O2+2 — CID 9259548

IUPAC(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-14-29-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,25,28)/p+2/t15-/m1/s1
InChIKeyGLLVLLHHSBVHRO-OAHLLOKOSA-P
MW409.45 g/mol
LogP0.29
Rot. Bonds7

About (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9259548) has the molecular formula C21H26F3N3O2+2 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9259548
Molecular FormulaC21H26F3N3O2+2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-14-29-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,25,28)/p+2/t15-/m1/s1
InChIKeyGLLVLLHHSBVHRO-OAHLLOKOSA-P
XLogP0.29
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2R)-2-[methyl(2-phenoxyethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8797312
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 9259831

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 9259548) is (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CC[NH+](CCOc2ccccc2)CC1.
What is the InChIKey of (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is GLLVLLHHSBVHRO-OAHLLOKOSA-P. The full InChI is InChI=1S/C21H24F3N3O2/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-14-29-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,25,28)/p+2/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 409.45 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9259548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).