(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide

C17H12F6N6O2 — CID 170270820

IUPAC(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1noc(C)c1/C(=C\n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C17H12F6N6O2/c1-7-13(8(2)31-28-7)10(14(24)30)5-29-6-25-15(27-29)9-3-11(16(18,19)20)26-12(4-9)17(21,22)23/h3-6H,1-2H3,(H2,24,30)/b10-5+
InChIKeyLWIGMNCOPHBBHQ-BJMVGYQFSA-N
MW446.31 g/mol
LogP3.47
Rot. Bonds4

About (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide

(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide (PubChem CID 170270820) has the molecular formula C17H12F6N6O2 and a molecular weight of 446.31 g/mol. Its IUPAC name is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
PubChem CID170270820
Molecular FormulaC17H12F6N6O2
Molecular Weight446.31 g/mol
Exact Mass446.09
IUPAC Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1noc(C)c1/C(=C\n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C17H12F6N6O2/c1-7-13(8(2)31-28-7)10(14(24)30)5-29-6-25-15(27-29)9-3-11(16(18,19)20)26-12(4-9)17(21,22)23/h3-6H,1-2H3,(H2,24,30)/b10-5+
InChIKeyLWIGMNCOPHBBHQ-BJMVGYQFSA-N
XLogP3.47
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide (CID 170270820) is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide is Cc1noc(C)c1/C(=C\n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)C(N)=O.
What is the InChIKey of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
The InChIKey is LWIGMNCOPHBBHQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H12F6N6O2/c1-7-13(8(2)31-28-7)10(14(24)30)5-29-6-25-15(27-29)9-3-11(16(18,19)20)26-12(4-9)17(21,22)23/h3-6H,1-2H3,(H2,24,30)/b10-5+.
What are the key properties of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide has a molecular weight of 446.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide is sourced from PubChem (CID 170270820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).