propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate

C20H14F7N5O2 — CID 170271307

IUPACpropan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1ccnc(F)c1
InChIInChI=1S/C20H14F7N5O2/c1-10(2)34-18(33)13(11-3-4-28-16(21)7-11)8-32-9-29-17(31-32)12-5-14(19(22,23)24)30-15(6-12)20(25,26)27/h3-10H,1-2H3/b13-8+
InChIKeyWJJOLHGLBKTLOI-MDWZMJQESA-N
MW489.35 g/mol
LogP4.86
Rot. Bonds5

About propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate

propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate (PubChem CID 170271307) has the molecular formula C20H14F7N5O2 and a molecular weight of 489.35 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate
PubChem CID170271307
Molecular FormulaC20H14F7N5O2
Molecular Weight489.35 g/mol
Exact Mass489.10
IUPAC Namepropan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1ccnc(F)c1
InChIInChI=1S/C20H14F7N5O2/c1-10(2)34-18(33)13(11-3-4-28-16(21)7-11)8-32-9-29-17(31-32)12-5-14(19(22,23)24)30-15(6-12)20(25,26)27/h3-10H,1-2H3/b13-8+
InChIKeyWJJOLHGLBKTLOI-MDWZMJQESA-N
XLogP4.86
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134153200
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
CID 170270760
[2-(3-Methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate
CID 86779091
ethyl 5-{2-chloro-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-3-carboxylate
CID 59354039
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646932
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-pyridin-4-ylprop-2-enoic acid
CID 86580622
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
(E)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyridin-3-yl)acrylate
CID 86582732
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 117764217
propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoropyridin-3-yl)prop-2-enoate
CID 117792145
propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoropyridin-3-yl)prop-2-enoate
CID 117792150

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate (CID 170271307) is propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate is CC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1ccnc(F)c1.
What is the InChIKey of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate?
The InChIKey is WJJOLHGLBKTLOI-MDWZMJQESA-N. The full InChI is InChI=1S/C20H14F7N5O2/c1-10(2)34-18(33)13(11-3-4-28-16(21)7-11)8-32-9-29-17(31-32)12-5-14(19(22,23)24)30-15(6-12)20(25,26)27/h3-10H,1-2H3/b13-8+.
What are the key properties of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate?
propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate has a molecular weight of 489.35 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 170271307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).