(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid

C15H8F6N2O2 — CID 130176999

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H8F6N2O2/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-22-4-3-11(23-13)1-2-12(24)25/h1-7H,(H,24,25)/b2-1+
InChIKeyHNBVSUDZQHXKCL-OWOJBTEDSA-N
MW362.23 g/mol
LogP4.28
Rot. Bonds3

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid (PubChem CID 130176999) has the molecular formula C15H8F6N2O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid
PubChem CID130176999
Molecular FormulaC15H8F6N2O2
Molecular Weight362.23 g/mol
Exact Mass362.05
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H8F6N2O2/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-22-4-3-11(23-13)1-2-12(24)25/h1-7H,(H,24,25)/b2-1+
InChIKeyHNBVSUDZQHXKCL-OWOJBTEDSA-N
XLogP4.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.28
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-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]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-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid (CID 130176999) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid?
The InChIKey is HNBVSUDZQHXKCL-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H8F6N2O2/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-22-4-3-11(23-13)1-2-12(24)25/h1-7H,(H,24,25)/b2-1+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid has a molecular weight of 362.23 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130176999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).