2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N2O4 — CID 154885929

IUPAC2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCCC1CN(C[C@@H](CC)c2ccccc2)CCN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2.2C2HF3O2/c1-4-15(16-9-7-6-8-10-16)13-19-12-11-18(3)17(5-2)14-19;2*3-2(4,5)1(6)7/h6-10,15,17H,4-5,11-14H2,1-3H3;2*(H,6,7)/t15-,17?;;/m1../s1
InChIKeyOZQUSOPBQCNEKZ-HMWSMTLBSA-N
MW488.47 g/mol
LogP4.47
Rot. Bonds5

About 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)

2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885929) has the molecular formula C21H30F6N2O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885929
Molecular FormulaC21H30F6N2O4
Molecular Weight488.47 g/mol
Exact Mass488.21
IUPAC Name2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCCC1CN(C[C@@H](CC)c2ccccc2)CCN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2.2C2HF3O2/c1-4-15(16-9-7-6-8-10-16)13-19-12-11-18(3)17(5-2)14-19;2*3-2(4,5)1(6)7/h6-10,15,17H,4-5,11-14H2,1-3H3;2*(H,6,7)/t15-,17?;;/m1../s1
InChIKeyOZQUSOPBQCNEKZ-HMWSMTLBSA-N
XLogP4.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
1-Cycloheptyl-4-[2-(trifluoromethyl)benzyl]piperazine oxalate
CID 2879928
Oxalic acid;1-(2-phenylpropyl)piperidine
CID 23724331
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53316901
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
1-Cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366787
1-Cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366788
2-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 10434854
1-(4-Phenylcyclohexyl)piperazine;2,2,2-trifluoroacetic acid
CID 21182439
1-(2,2-Diphenylethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182392

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid) (CID 154885929) is 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid) is CCC1CN(C[C@@H](CC)c2ccccc2)CCN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OZQUSOPBQCNEKZ-HMWSMTLBSA-N. The full InChI is InChI=1S/C17H28N2.2C2HF3O2/c1-4-15(16-9-7-6-8-10-16)13-19-12-11-18(3)17(5-2)14-19;2*3-2(4,5)1(6)7/h6-10,15,17H,4-5,11-14H2,1-3H3;2*(H,6,7)/t15-,17?;;/m1../s1.
What are the key properties of 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 488.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).