2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide

C21H26ClF3N6O2 — CID 60501720

IUPAC2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCCCn1cccn1
InChIInChI=1S/C21H26ClF3N6O2/c22-18-4-3-16(13-17(18)21(23,24)25)28-20(33)15-30-11-9-29(10-12-30)14-19(32)26-5-1-7-31-8-2-6-27-31/h2-4,6,8,13H,1,5,7,9-12,14-15H2,(H,26,32)(H,28,33)
InChIKeyYGBCATCTCDTGIT-UHFFFAOYSA-N
MW486.93 g/mol
LogP2.32
Rot. Bonds9

About 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide (PubChem CID 60501720) has the molecular formula C21H26ClF3N6O2 and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
PubChem CID60501720
Molecular FormulaC21H26ClF3N6O2
Molecular Weight486.93 g/mol
Exact Mass486.18
IUPAC Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCCCn1cccn1
InChIInChI=1S/C21H26ClF3N6O2/c22-18-4-3-16(13-17(18)21(23,24)25)28-20(33)15-30-11-9-29(10-12-30)14-19(32)26-5-1-7-31-8-2-6-27-31/h2-4,6,8,13H,1,5,7,9-12,14-15H2,(H,26,32)(H,28,33)
InChIKeyYGBCATCTCDTGIT-UHFFFAOYSA-N
XLogP2.32
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide 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 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide (CID 60501720) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide is O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCCCn1cccn1.
What is the InChIKey of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The InChIKey is YGBCATCTCDTGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O2/c22-18-4-3-16(13-17(18)21(23,24)25)28-20(33)15-30-11-9-29(10-12-30)14-19(32)26-5-1-7-31-8-2-6-27-31/h2-4,6,8,13H,1,5,7,9-12,14-15H2,(H,26,32)(H,28,33).
What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide has a molecular weight of 486.93 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide is sourced from PubChem (CID 60501720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).