2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O4 — CID 154886355

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(CCN2CCc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3.2C2HF3O2/c1-2-18-9-11-19(12-10-18)13-14-20-8-7-16-5-3-4-6-17(16)15-20;2*3-2(4,5)1(6)7/h3-6H,2,7-15H2,1H3;2*(H,6,7)
InChIKeyARMQWFIOJMRQGO-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.95
Rot. Bonds4

About 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)

2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886355) has the molecular formula C21H29F6N3O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886355
Molecular FormulaC21H29F6N3O4
Molecular Weight501.47 g/mol
Exact Mass501.21
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(CCN2CCc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3.2C2HF3O2/c1-2-18-9-11-19(12-10-18)13-14-20-8-7-16-5-3-4-6-17(16)15-20;2*3-2(4,5)1(6)7/h3-6H,2,7-15H2,1H3;2*(H,6,7)
InChIKeyARMQWFIOJMRQGO-UHFFFAOYSA-N
XLogP2.95
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
1-Cycloheptyl-4-[2-(trifluoromethyl)benzyl]piperazine oxalate
CID 2879928
1-Benzyl-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 16189256
1-[(2-Fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2874133
1,4-Bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17367203
1-Cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366787
1-Cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366788
1-[(3-Methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366959
1-[(3-Fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17367256
1-[2-(2-Hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743356
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 14499772

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid) (CID 154886355) is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(CCN2CCc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ARMQWFIOJMRQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.2C2HF3O2/c1-2-18-9-11-19(12-10-18)13-14-20-8-7-16-5-3-4-6-17(16)15-20;2*3-2(4,5)1(6)7/h3-6H,2,7-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)?
2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 501.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).