2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid

C23H22ClF3N4O3 — CID 59631743

IUPAC2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3/c24-17-3-1-2-4-18(17)29-19(13-20(28)23(25,26)27)15-5-7-16(8-6-15)22(34)31-11-9-30(10-12-31)14-21(32)33/h1-8,13H,9-12,14,28H2,(H,32,33)/b20-13-,29-19+
InChIKeyZIHQYCVBVZCWMW-ONXXEOMNSA-N
MW494.90 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid

2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid (PubChem CID 59631743) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid
PubChem CID59631743
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3/c24-17-3-1-2-4-18(17)29-19(13-20(28)23(25,26)27)15-5-7-16(8-6-15)22(34)31-11-9-30(10-12-31)14-21(32)33/h1-8,13H,9-12,14,28H2,(H,32,33)/b20-13-,29-19+
InChIKeyZIHQYCVBVZCWMW-ONXXEOMNSA-N
XLogP3.71
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic 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 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid (CID 59631743) is 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid?
The InChIKey is ZIHQYCVBVZCWMW-ONXXEOMNSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c24-17-3-1-2-4-18(17)29-19(13-20(28)23(25,26)27)15-5-7-16(8-6-15)22(34)31-11-9-30(10-12-31)14-21(32)33/h1-8,13H,9-12,14,28H2,(H,32,33)/b20-13-,29-19+.
What are the key properties of 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid?
2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid has a molecular weight of 494.90 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 59631743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).