(E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C13H13F3N2O2 — CID 68784002

IUPAC(E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(F)(F)F)nc1N1CCCC1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-5-3-9(4-6-11(19)20)12(17-10)18-7-1-2-8-18/h3-6H,1-2,7-8H2,(H,19,20)/b6-4+
InChIKeyDTLNRBMCPXTYBN-GQCTYLIASA-N
MW286.25 g/mol
LogP2.80
Rot. Bonds3

About (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68784002) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68784002
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name(E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(F)(F)F)nc1N1CCCC1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-5-3-9(4-6-11(19)20)12(17-10)18-7-1-2-8-18/h3-6H,1-2,7-8H2,(H,19,20)/b6-4+
InChIKeyDTLNRBMCPXTYBN-GQCTYLIASA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68784002) is (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(F)(F)F)nc1N1CCCC1.
What is the InChIKey of (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DTLNRBMCPXTYBN-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)10-5-3-9(4-6-11(19)20)12(17-10)18-7-1-2-8-18/h3-6H,1-2,7-8H2,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 286.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68784002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).