[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate

C12H22F3N3O2 — CID 146455431

IUPAC[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate
SMILESCNC(CN1C[C@@H](C)N(C)[C@@H](C)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-8-5-18(6-9(2)17(8)4)7-10(16-3)20-11(19)12(13,14)15/h8-10,16H,5-7H2,1-4H3/t8-,9+,10?
InChIKeyCIWTVMFYVKBOFW-ULKQDVFKSA-N
MW297.32 g/mol
LogP0.66
Rot. Bonds4

About [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate

[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 146455431) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate
PubChem CID146455431
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate
SMILESCNC(CN1C[C@@H](C)N(C)[C@@H](C)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-8-5-18(6-9(2)17(8)4)7-10(16-3)20-11(19)12(13,14)15/h8-10,16H,5-7H2,1-4H3/t8-,9+,10?
InChIKeyCIWTVMFYVKBOFW-ULKQDVFKSA-N
XLogP0.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
CID 164633061
[(2S)-1-heptylpiperazin-2-yl]methyl 2,2,2-trifluoroacetate
CID 69797551
2-Piperazin-1-ylethyl 2,2,2-trifluoroacetate
CID 84437057
Ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;2,2,2-trifluoroacetic acid
CID 87640590
2-(Methoxymethyl)-1-methylpiperazine;2,2,2-trifluoroacetic acid
CID 89106909
[2-(3-Methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 89396681
2-(1,4-Diazepan-1-yl)propyl 2,2,2-trifluoroacetate
CID 90829528
Tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate
CID 118427908
trifluoromethyl N-ethyl-N-(morpholin-3-ylmethyl)carbamate
CID 123720044
[1-(2-Fluoroethyl)piperazin-2-yl] 2,2,2-trifluoroacetate
CID 140028550
(1,2-Dimethylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 140053141
(1,2,6-Trimethylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 140053142

Frequently Asked Questions

What is the IUPAC name of [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate (CID 146455431) is [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate is CNC(CN1C[C@@H](C)N(C)[C@@H](C)C1)OC(=O)C(F)(F)F.
What is the InChIKey of [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is CIWTVMFYVKBOFW-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-8-5-18(6-9(2)17(8)4)7-10(16-3)20-11(19)12(13,14)15/h8-10,16H,5-7H2,1-4H3/t8-,9+,10?.
What are the key properties of [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate?
[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 297.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146455431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).