propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

C20H15F6N5O2 — CID 123751849

IUPACpropan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCC(C)OC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C20H15F6N5O2/c1-11(2)33-18(32)16(13-6-27-9-28-7-13)8-31-10-29-17(30-31)12-3-14(19(21,22)23)5-15(4-12)20(24,25)26/h3-11H,1-2H3
InChIKeyWACXWWJGUNCBOL-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.72
Rot. Bonds5

About propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 123751849) has the molecular formula C20H15F6N5O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID123751849
Molecular FormulaC20H15F6N5O2
Molecular Weight471.36 g/mol
Exact Mass471.11
IUPAC Namepropan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCC(C)OC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C20H15F6N5O2/c1-11(2)33-18(32)16(13-6-27-9-28-7-13)8-31-10-29-17(30-31)12-3-14(19(21,22)23)5-15(4-12)20(24,25)26/h3-11H,1-2H3
InChIKeyWACXWWJGUNCBOL-UHFFFAOYSA-N
XLogP4.72
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Eltanexor
CID 86345880
Eltanexor, (Z)-
CID 117763569
(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one
CID 171348736
KPT-8602 Z-isomer
CID 123168605
propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate
CID 86580619
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoropyridin-3-yl)prop-2-enoic acid
CID 86580620
propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 86581091
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid
CID 86581094
isopropyl-(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylate
CID 86581235
(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 86581374
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
CID 86581515
propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-fluoro-2-pyridinyl)prop-2-enoate
CID 86582582

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 123751849) is propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is CC(C)OC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is WACXWWJGUNCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O2/c1-11(2)33-18(32)16(13-6-27-9-28-7-13)8-31-10-29-17(30-31)12-3-14(19(21,22)23)5-15(4-12)20(24,25)26/h3-11H,1-2H3.
What are the key properties of propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 471.36 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 123751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).