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

C22H13F6N5O — CID 86580948

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc2ccccc2c1
InChIInChI=1S/C22H13F6N5O/c23-21(24,25)15-6-13(7-16(8-15)22(26,27)28)20-31-11-33(32-20)10-17(19(29)34)14-5-12-3-1-2-4-18(12)30-9-14/h1-11H,(H2,29,34)/b17-10+
InChIKeyVGWRNTZZDAEVCV-LICLKQGHSA-N
MW477.37 g/mol
LogP5.01
Rot. Bonds4

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

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide (PubChem CID 86580948) has the molecular formula C22H13F6N5O and a molecular weight of 477.37 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
PubChem CID86580948
Molecular FormulaC22H13F6N5O
Molecular Weight477.37 g/mol
Exact Mass477.10
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc2ccccc2c1
InChIInChI=1S/C22H13F6N5O/c23-21(24,25)15-6-13(7-16(8-15)22(26,27)28)20-31-11-33(32-20)10-17(19(29)34)14-5-12-3-1-2-4-18(12)30-9-14/h1-11H,(H2,29,34)/b17-10+
InChIKeyVGWRNTZZDAEVCV-LICLKQGHSA-N
XLogP5.01
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-quinolin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide (CID 86580948) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc2ccccc2c1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
The InChIKey is VGWRNTZZDAEVCV-LICLKQGHSA-N. The full InChI is InChI=1S/C22H13F6N5O/c23-21(24,25)15-6-13(7-16(8-15)22(26,27)28)20-31-11-33(32-20)10-17(19(29)34)14-5-12-3-1-2-4-18(12)30-9-14/h1-11H,(H2,29,34)/b17-10+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide has a molecular weight of 477.37 g/mol, XLogP of 5.01, 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-quinolin-3-ylprop-2-enamide is sourced from PubChem (CID 86580948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).