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

C21H15F7N4O2 — CID 86582582

IUPACpropan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-fluoro-2-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)ccn1
InChIInChI=1S/C21H15F7N4O2/c1-11(2)34-19(33)16(17-8-15(22)3-4-29-17)9-32-10-30-18(31-32)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h3-11H,1-2H3/b16-9+
InChIKeyFBOXKHGKMNMIBD-CXUHLZMHSA-N
MW488.36 g/mol
LogP5.47
Rot. Bonds5

About 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

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 (PubChem CID 86582582) has the molecular formula C21H15F7N4O2 and a molecular weight of 488.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-fluoro-2-pyridinyl)prop-2-enoate
PubChem CID86582582
Molecular FormulaC21H15F7N4O2
Molecular Weight488.36 g/mol
Exact Mass488.11
IUPAC Namepropan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-fluoro-2-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)ccn1
InChIInChI=1S/C21H15F7N4O2/c1-11(2)34-19(33)16(17-8-15(22)3-4-29-17)9-32-10-30-18(31-32)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h3-11H,1-2H3/b16-9+
InChIKeyFBOXKHGKMNMIBD-CXUHLZMHSA-N
XLogP5.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.36
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)ccn1.
What is the InChIKey of 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?
The InChIKey is FBOXKHGKMNMIBD-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H15F7N4O2/c1-11(2)34-19(33)16(17-8-15(22)3-4-29-17)9-32-10-30-18(31-32)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h3-11H,1-2H3/b16-9+.
What are the key properties of 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?
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 has a molecular weight of 488.36 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86582582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).