4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C22H20F3N3O2S — CID 46292824

IUPAC4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Cc1csc2ccccc12)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)16-4-3-5-17(13-16)26-21(30)28-10-8-27(9-11-28)20(29)12-15-14-31-19-7-2-1-6-18(15)19/h1-7,13-14H,8-12H2,(H,26,30)
InChIKeyGTYHTDMNDJOYDO-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.84
Rot. Bonds3

About 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 46292824) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID46292824
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Cc1csc2ccccc12)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)16-4-3-5-17(13-16)26-21(30)28-10-8-27(9-11-28)20(29)12-15-14-31-19-7-2-1-6-18(15)19/h1-7,13-14H,8-12H2,(H,26,30)
InChIKeyGTYHTDMNDJOYDO-UHFFFAOYSA-N
XLogP4.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide 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

N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
4-(3-chloro-4-methylthiophene-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 138993854
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
CID 7165092
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
4-(2-oxo-1H-quinoline-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 166218060
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162535440
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
N-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 90565791

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 46292824) is 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Cc1csc2ccccc12)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is GTYHTDMNDJOYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c23-22(24,25)16-4-3-5-17(13-16)26-21(30)28-10-8-27(9-11-28)20(29)12-15-14-31-19-7-2-1-6-18(15)19/h1-7,13-14H,8-12H2,(H,26,30).
What are the key properties of 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-3-yl)acetyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46292824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).