(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid

C13H12F3N3O2 — CID 114490365

IUPAC(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N2CC=C(C(F)(F)F)CC2)nc1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-5-19(6-4-10)12-17-7-9(8-18-12)1-2-11(20)21/h1-3,7-8H,4-6H2,(H,20,21)/b2-1+
InChIKeyGFLNFACVOWOOHY-OWOJBTEDSA-N
MW299.25 g/mol
LogP2.27
Rot. Bonds3

About (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 114490365) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID114490365
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N2CC=C(C(F)(F)F)CC2)nc1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-5-19(6-4-10)12-17-7-9(8-18-12)1-2-11(20)21/h1-3,7-8H,4-6H2,(H,20,21)/b2-1+
InChIKeyGFLNFACVOWOOHY-OWOJBTEDSA-N
XLogP2.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid (CID 114490365) is (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(N2CC=C(C(F)(F)F)CC2)nc1.
What is the InChIKey of (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is GFLNFACVOWOOHY-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-5-19(6-4-10)12-17-7-9(8-18-12)1-2-11(20)21/h1-3,7-8H,4-6H2,(H,20,21)/b2-1+.
What are the key properties of (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 114490365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).