5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide

C24H16F3N5O4 — CID 58674300

IUPAC5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNC(=O)c1nnc(-c2cc(Oc3cccc(/C=C/C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccn2)o1
InChIInChI=1S/C24H16F3N5O4/c25-24(26,27)15-4-2-5-16(12-15)30-20(33)8-7-14-3-1-6-17(11-14)35-18-9-10-29-19(13-18)22-31-32-23(36-22)21(28)34/h1-13H,(H2,28,34)(H,30,33)/b8-7+
InChIKeyXLBACSCMSXDGBY-BQYQJAHWSA-N
MW495.42 g/mol
LogP4.69
Rot. Bonds7

About 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide

5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 58674300) has the molecular formula C24H16F3N5O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID58674300
Molecular FormulaC24H16F3N5O4
Molecular Weight495.42 g/mol
Exact Mass495.12
IUPAC Name5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNC(=O)c1nnc(-c2cc(Oc3cccc(/C=C/C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccn2)o1
InChIInChI=1S/C24H16F3N5O4/c25-24(26,27)15-4-2-5-16(12-15)30-20(33)8-7-14-3-1-6-17(11-14)35-18-9-10-29-19(13-18)22-31-32-23(36-22)21(28)34/h1-13H,(H2,28,34)(H,30,33)/b8-7+
InChIKeyXLBACSCMSXDGBY-BQYQJAHWSA-N
XLogP4.69
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 91257705
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 68682781
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68682885
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-iodophenyl)prop-2-enamide
CID 11584315
(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 58674607
4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11720013
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 68686739
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide
CID 73061209
(E)-3-(3-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684281
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125539

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide (CID 58674300) is 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide is NC(=O)c1nnc(-c2cc(Oc3cccc(/C=C/C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccn2)o1.
What is the InChIKey of 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is XLBACSCMSXDGBY-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H16F3N5O4/c25-24(26,27)15-4-2-5-16(12-15)30-20(33)8-7-14-3-1-6-17(11-14)35-18-9-10-29-19(13-18)22-31-32-23(36-22)21(28)34/h1-13H,(H2,28,34)(H,30,33)/b8-7+.
What are the key properties of 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 58674300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).