benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate

C26H19F3N4O4 — CID 174244291

IUPACbenzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
SMILESC=Nc1c(/C=C\C)ccn(-c2nc(C(=O)OCc3ccccc3)oc2-c2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C26H19F3N4O4/c1-3-7-17-12-13-33(24(34)20(17)30-2)22-21(18-10-11-19(31-14-18)26(27,28)29)37-23(32-22)25(35)36-15-16-8-5-4-6-9-16/h3-14H,2,15H2,1H3/b7-3-
InChIKeyLWEYCHQYYRJYGV-CLTKARDFSA-N
MW508.46 g/mol
LogP5.63
Rot. Bonds7

About benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate

benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate (PubChem CID 174244291) has the molecular formula C26H19F3N4O4 and a molecular weight of 508.46 g/mol. Its IUPAC name is benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
PubChem CID174244291
Molecular FormulaC26H19F3N4O4
Molecular Weight508.46 g/mol
Exact Mass508.14
IUPAC Namebenzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
SMILESC=Nc1c(/C=C\C)ccn(-c2nc(C(=O)OCc3ccccc3)oc2-c2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C26H19F3N4O4/c1-3-7-17-12-13-33(24(34)20(17)30-2)22-21(18-10-11-19(31-14-18)26(27,28)29)37-23(32-22)25(35)36-15-16-8-5-4-6-9-16/h3-14H,2,15H2,1H3/b7-3-
InChIKeyLWEYCHQYYRJYGV-CLTKARDFSA-N
XLogP5.63
TPSA99.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
CID 174246598
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 5-(4-fluorophenyl)-4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-1,3-oxazole-2-carboxylate
CID 174243747
4-cyclopropyl-1-[2-phenyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]pyrimidin-2-one
CID 177328810
ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 171780616
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one
CID 90844412
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
benzyl benzoate
CID 2345
benzyl 2-methyl-5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 139762946
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
CID 59424798

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
The IUPAC name of benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate (CID 174244291) is benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate.
What is the SMILES notation for benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
The canonical SMILES for benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate is C=Nc1c(/C=C\C)ccn(-c2nc(C(=O)OCc3ccccc3)oc2-c2ccc(C(F)(F)F)nc2)c1=O.
What is the InChIKey of benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
The InChIKey is LWEYCHQYYRJYGV-CLTKARDFSA-N. The full InChI is InChI=1S/C26H19F3N4O4/c1-3-7-17-12-13-33(24(34)20(17)30-2)22-21(18-10-11-19(31-14-18)26(27,28)29)37-23(32-22)25(35)36-15-16-8-5-4-6-9-16/h3-14H,2,15H2,1H3/b7-3-.
What are the key properties of benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate has a molecular weight of 508.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 174244291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).