N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C19H19F3N4O3S — CID 56953864

IUPACN-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H19F3N4O3S/c1-2-17(27)24-14-5-7-15(8-6-14)30(28,29)26-12-10-25(11-13-26)18-16(19(20,21)22)4-3-9-23-18/h2-9H,1,10-13H2,(H,24,27)
InChIKeyYLFFVZRZVCYQKV-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.74
Rot. Bonds5

About N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 56953864) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID56953864
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC NameN-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H19F3N4O3S/c1-2-17(27)24-14-5-7-15(8-6-14)30(28,29)26-12-10-25(11-13-26)18-16(19(20,21)22)4-3-9-23-18/h2-9H,1,10-13H2,(H,24,27)
InChIKeyYLFFVZRZVCYQKV-UHFFFAOYSA-N
XLogP2.74
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide 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 N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 56953864) is N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is YLFFVZRZVCYQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-2-17(27)24-14-5-7-15(8-6-14)30(28,29)26-12-10-25(11-13-26)18-16(19(20,21)22)4-3-9-23-18/h2-9H,1,10-13H2,(H,24,27).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 440.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 56953864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).