(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid

C20H20F3N3O2 — CID 170873040

IUPAC(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O
InChIInChI=1S/C20H20F3N3O2/c1-14(19(27)28)12-15-4-2-3-5-17(15)25-8-10-26(11-9-25)18-7-6-16(13-24-18)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,27,28)/b14-12+
InChIKeyHEDCHDAQLZMAKE-WYMLVPIESA-N
MW391.39 g/mol
LogP3.91
Rot. Bonds4

About (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid

(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 170873040) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
PubChem CID170873040
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O
InChIInChI=1S/C20H20F3N3O2/c1-14(19(27)28)12-15-4-2-3-5-17(15)25-8-10-26(11-9-25)18-7-6-16(13-24-18)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,27,28)/b14-12+
InChIKeyHEDCHDAQLZMAKE-WYMLVPIESA-N
XLogP3.91
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic 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

N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide
CID 73002357
6-(trifluoromethyl)-4-[2-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethenyl]-1H-pyrimidin-2-one
CID 91098812
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31370609
phenyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2822230
(4R)-1-(2-fluorophenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 31203885
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid (CID 170873040) is (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid is C/C(=C\c1ccccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is HEDCHDAQLZMAKE-WYMLVPIESA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-14(19(27)28)12-15-4-2-3-5-17(15)25-8-10-26(11-9-25)18-7-6-16(13-24-18)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,27,28)/b14-12+.
What are the key properties of (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 391.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170873040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).