1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid

C21H20ClF3N2O2S — CID 167801496

IUPAC1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid
SMILESClc1cccc2cc(-c3ccc(CN4CCNCC4)cc3)sc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN2S.C2HF3O2/c20-17-3-1-2-16-12-18(23-19(16)17)15-6-4-14(5-7-15)13-22-10-8-21-9-11-22;3-2(4,5)1(6)7/h1-7,12,21H,8-11,13H2;(H,6,7)
InChIKeyVJMUJMUAAFJBTR-UHFFFAOYSA-N
MW456.92 g/mol
LogP5.26
Rot. Bonds3

About 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid

1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid (PubChem CID 167801496) has the molecular formula C21H20ClF3N2O2S and a molecular weight of 456.92 g/mol. Its IUPAC name is 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid
PubChem CID167801496
Molecular FormulaC21H20ClF3N2O2S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid
SMILESClc1cccc2cc(-c3ccc(CN4CCNCC4)cc3)sc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN2S.C2HF3O2/c20-17-3-1-2-16-12-18(23-19(16)17)15-6-4-14(5-7-15)13-22-10-8-21-9-11-22;3-2(4,5)1(6)7/h1-7,12,21H,8-11,13H2;(H,6,7)
InChIKeyVJMUJMUAAFJBTR-UHFFFAOYSA-N
XLogP5.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;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

4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154890008
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
1-[(4-pyrrol-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 71771164
5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 165015582
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
1-[[7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazine
CID 117196518
5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 172895064
1-[[2-(trifluoromethyl)-1-benzothiophen-5-yl]methyl]piperazine
CID 117484104
1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid
CID 173118557
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 167962262

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid (CID 167801496) is 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid is Clc1cccc2cc(-c3ccc(CN4CCNCC4)cc3)sc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is VJMUJMUAAFJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2S.C2HF3O2/c20-17-3-1-2-16-12-18(23-19(16)17)15-6-4-14(5-7-15)13-22-10-8-21-9-11-22;3-2(4,5)1(6)7/h1-7,12,21H,8-11,13H2;(H,6,7).
What are the key properties of 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid?
1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 456.92 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167801496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).