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

C17H9F7N6O — CID 86581515

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(F)nc1
InChIInChI=1S/C17H9F7N6O/c18-15-26-4-9(5-27-15)12(13(25)31)6-30-7-28-14(29-30)8-1-10(16(19,20)21)3-11(2-8)17(22,23)24/h1-7H,(H2,25,31)/b12-6+
InChIKeyJCSNMEJLNJVUKW-WUXMJOGZSA-N
MW446.29 g/mol
LogP3.40
Rot. Bonds4

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

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide (PubChem CID 86581515) has the molecular formula C17H9F7N6O and a molecular weight of 446.29 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
PubChem CID86581515
Molecular FormulaC17H9F7N6O
Molecular Weight446.29 g/mol
Exact Mass446.07
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(F)nc1
InChIInChI=1S/C17H9F7N6O/c18-15-26-4-9(5-27-15)12(13(25)31)6-30-7-28-14(29-30)8-1-10(16(19,20)21)3-11(2-8)17(22,23)24/h1-7H,(H2,25,31)/b12-6+
InChIKeyJCSNMEJLNJVUKW-WUXMJOGZSA-N
XLogP3.40
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide (CID 86581515) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)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-fluoropyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(F)nc1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide?
The InChIKey is JCSNMEJLNJVUKW-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H9F7N6O/c18-15-26-4-9(5-27-15)12(13(25)31)6-30-7-28-14(29-30)8-1-10(16(19,20)21)3-11(2-8)17(22,23)24/h1-7H,(H2,25,31)/b12-6+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide has a molecular weight of 446.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoropyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 86581515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).