(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide

C18H10F7N5O — CID 86581371

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1F
InChIInChI=1S/C18H10F7N5O/c19-14-12(2-1-3-27-14)13(15(26)31)7-30-8-28-16(29-30)9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h1-8H,(H2,26,31)/b13-7+
InChIKeyLRERHNBYYPUVHS-NTUHNPAUSA-N
MW445.30 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide (PubChem CID 86581371) has the molecular formula C18H10F7N5O and a molecular weight of 445.30 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide
PubChem CID86581371
Molecular FormulaC18H10F7N5O
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1F
InChIInChI=1S/C18H10F7N5O/c19-14-12(2-1-3-27-14)13(15(26)31)7-30-8-28-16(29-30)9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h1-8H,(H2,26,31)/b13-7+
InChIKeyLRERHNBYYPUVHS-NTUHNPAUSA-N
XLogP4.00
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide (CID 86581371) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1F.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is LRERHNBYYPUVHS-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H10F7N5O/c19-14-12(2-1-3-27-14)13(15(26)31)7-30-8-28-16(29-30)9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h1-8H,(H2,26,31)/b13-7+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 445.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 86581371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).