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

C22H32F6N2O4 — CID 154890439

IUPAC2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC[C@H](CN1CCN(C(C)C)C(C)C1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N2.2C2HF3O2/c1-5-17(18-9-7-6-8-10-18)14-19-11-12-20(15(2)3)16(4)13-19;2*3-2(4,5)1(6)7/h6-10,15-17H,5,11-14H2,1-4H3;2*(H,6,7)/t16?,17-;;/m1../s1
InChIKeyALLGPUQPVZASCS-FAHNZBIQSA-N
MW502.50 g/mol
LogP4.86
Rot. Bonds5

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

2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890439) has the molecular formula C22H32F6N2O4 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890439
Molecular FormulaC22H32F6N2O4
Molecular Weight502.50 g/mol
Exact Mass502.23
IUPAC Name2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC[C@H](CN1CCN(C(C)C)C(C)C1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N2.2C2HF3O2/c1-5-17(18-9-7-6-8-10-18)14-19-11-12-20(15(2)3)16(4)13-19;2*3-2(4,5)1(6)7/h6-10,15-17H,5,11-14H2,1-4H3;2*(H,6,7)/t16?,17-;;/m1../s1
InChIKeyALLGPUQPVZASCS-FAHNZBIQSA-N
XLogP4.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
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-[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
1-(3,3-Diphenylpropyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22254650
1-(3-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254657
2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
CID 25063655
2-[2-Methyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641653
2-[2-Methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 154890439) is 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) is CC[C@H](CN1CCN(C(C)C)C(C)C1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ALLGPUQPVZASCS-FAHNZBIQSA-N. The full InChI is InChI=1S/C18H30N2.2C2HF3O2/c1-5-17(18-9-7-6-8-10-18)14-19-11-12-20(15(2)3)16(4)13-19;2*3-2(4,5)1(6)7/h6-10,15-17H,5,11-14H2,1-4H3;2*(H,6,7)/t16?,17-;;/m1../s1.
What are the key properties of 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).