(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid

C32H35F3N6O3 — CID 91800767

IUPAC(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34N6O.C2HF3O2/c1-34(26-14-5-10-23-11-7-15-31-28(23)26)21-27-32-25-13-6-12-24(29(25)33-27)30(37)36-18-16-35(17-19-36)20-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-4,6-9,11-13,15,26H,5,10,14,16-21H2,1H3,(H,32,33);(H,6,7)
InChIKeyADZNRRGIEYUCAX-UHFFFAOYSA-N
MW608.67 g/mol
LogP5.06
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid

(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 91800767) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID91800767
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Name(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34N6O.C2HF3O2/c1-34(26-14-5-10-23-11-7-15-31-28(23)26)21-27-32-25-13-6-12-24(29(25)33-27)30(37)36-18-16-35(17-19-36)20-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-4,6-9,11-13,15,26H,5,10,14,16-21H2,1H3,(H,32,33);(H,6,7)
InChIKeyADZNRRGIEYUCAX-UHFFFAOYSA-N
XLogP5.06
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 91800767) is (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid is CN(Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ADZNRRGIEYUCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O.C2HF3O2/c1-34(26-14-5-10-23-11-7-15-31-28(23)26)21-27-32-25-13-6-12-24(29(25)33-27)30(37)36-18-16-35(17-19-36)20-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-4,6-9,11-13,15,26H,5,10,14,16-21H2,1H3,(H,32,33);(H,6,7).
What are the key properties of (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 608.67 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).