[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate

C21H16F3N3O3 — CID 3314191

IUPAC[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
SMILESNC(=NOC(=O)c1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)17-10-11-18(28)27(13-17)12-14-6-8-15(9-7-14)19(25)26-30-20(29)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,26)
InChIKeyBXRDRJOCUQFXNJ-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.39
Rot. Bonds5

About [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate

[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate (PubChem CID 3314191) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate.

Molecular Properties

Compound Name[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
PubChem CID3314191
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
SMILESNC(=NOC(=O)c1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)17-10-11-18(28)27(13-17)12-14-6-8-15(9-7-14)19(25)26-30-20(29)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,26)
InChIKeyBXRDRJOCUQFXNJ-UHFFFAOYSA-N
XLogP3.39
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate
CID 3752661
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
CID 143878223
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 4694553
methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 4558015
1-benzyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
CID 8671010
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
1-[(4-fluorophenyl)methyl]-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 26843824
1-[[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 57400081

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate?
The IUPAC name of [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate (CID 3314191) is [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate.
What is the SMILES notation for [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate?
The canonical SMILES for [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate is NC(=NOC(=O)c1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate?
The InChIKey is BXRDRJOCUQFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)17-10-11-18(28)27(13-17)12-14-6-8-15(9-7-14)19(25)26-30-20(29)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,26).
What are the key properties of [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate?
[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate has a molecular weight of 415.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate is sourced from PubChem (CID 3314191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).