2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C31H36F3N5O2S — CID 44526438

IUPAC2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(CN2CCN(Cc3cccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N5S.C2HF3O2/c1-32-13-5-7-23(19-32)21-34-16-14-33(15-17-34)20-22-6-4-8-24(18-22)27-11-12-28(35-27)29-30-25-9-2-3-10-26(25)31-29;3-2(4,5)1(6)7/h2-4,6,8-12,18,23H,5,7,13-17,19-21H2,1H3,(H,30,31);(H,6,7)
InChIKeyCEVYKSYJAPVNAB-UHFFFAOYSA-N
MW599.72 g/mol
LogP6.05
Rot. Bonds6

About 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44526438) has the molecular formula C31H36F3N5O2S and a molecular weight of 599.72 g/mol. Its IUPAC name is 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44526438
Molecular FormulaC31H36F3N5O2S
Molecular Weight599.72 g/mol
Exact Mass599.25
IUPAC Name2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(CN2CCN(Cc3cccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N5S.C2HF3O2/c1-32-13-5-7-23(19-32)21-34-16-14-33(15-17-34)20-22-6-4-8-24(18-22)27-11-12-28(35-27)29-30-25-9-2-3-10-26(25)31-29;3-2(4,5)1(6)7/h2-4,6,8-12,18,23H,5,7,13-17,19-21H2,1H3,(H,30,31);(H,6,7)
InChIKeyCEVYKSYJAPVNAB-UHFFFAOYSA-N
XLogP6.05
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526462
6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526446
2-[4-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 44526395
1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 44526382
1-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
CID 44526298
2-[4-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524890
2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526294
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
CID 44526284
2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526314
4-[2-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526500
2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530526

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44526438) is 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is CN1CCCC(CN2CCN(Cc3cccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is CEVYKSYJAPVNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5S.C2HF3O2/c1-32-13-5-7-23(19-32)21-34-16-14-33(15-17-34)20-22-6-4-8-24(18-22)27-11-12-28(35-27)29-30-25-9-2-3-10-26(25)31-29;3-2(4,5)1(6)7/h2-4,6,8-12,18,23H,5,7,13-17,19-21H2,1H3,(H,30,31);(H,6,7).
What are the key properties of 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 599.72 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).