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

C18H9F8N5O — CID 86580621

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)nc1F
InChIInChI=1S/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/b12-6+
InChIKeyBRBSLTGVCYIYKP-WUXMJOGZSA-N
MW463.29 g/mol
LogP4.14
Rot. Bonds4

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

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide (PubChem CID 86580621) has the molecular formula C18H9F8N5O and a molecular weight of 463.29 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide
PubChem CID86580621
Molecular FormulaC18H9F8N5O
Molecular Weight463.29 g/mol
Exact Mass463.07
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)nc1F
InChIInChI=1S/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/b12-6+
InChIKeyBRBSLTGVCYIYKP-WUXMJOGZSA-N
XLogP4.14
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 54.14
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-(2,6-difluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide (CID 86580621) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-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-(2,6-difluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)nc1F.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is BRBSLTGVCYIYKP-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/b12-6+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 463.29 g/mol, XLogP of 4.14, 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-(2,6-difluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 86580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).