2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one

C19H18F3N3O2 — CID 123502475

IUPAC2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one
SMILES[H]/N=C(\C)C(=O)C(C)/N=C(\C)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C19H18F3N3O2/c1-11(23)18(26)13(3)25-12(2)14-4-7-16(8-5-14)27-17-9-6-15(10-24-17)19(20,21)22/h4-10,13,23H,1-3H3/b23-11+,25-12+
InChIKeyPVSKIHHKYGEMRJ-YRTOTOJMSA-N
MW377.37 g/mol
LogP4.70
Rot. Bonds6

About 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one

2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one (PubChem CID 123502475) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one.

Molecular Properties

Compound Name2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one
PubChem CID123502475
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one
SMILES[H]/N=C(\C)C(=O)C(C)/N=C(\C)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C19H18F3N3O2/c1-11(23)18(26)13(3)25-12(2)14-4-7-16(8-5-14)27-17-9-6-15(10-24-17)19(20,21)22/h4-10,13,23H,1-3H3/b23-11+,25-12+
InChIKeyPVSKIHHKYGEMRJ-YRTOTOJMSA-N
XLogP4.70
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 27873697
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboximidamide
CID 43150626
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
methyl 3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 27006966
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964
N-(1-propan-2-ylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24532478
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676
2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 12877616

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one?
The IUPAC name of 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one (CID 123502475) is 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one.
What is the SMILES notation for 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one?
The canonical SMILES for 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one is [H]/N=C(\C)C(=O)C(C)/N=C(\C)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one?
The InChIKey is PVSKIHHKYGEMRJ-YRTOTOJMSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-11(23)18(26)13(3)25-12(2)14-4-7-16(8-5-14)27-17-9-6-15(10-24-17)19(20,21)22/h4-10,13,23H,1-3H3/b23-11+,25-12+.
What are the key properties of 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one?
2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one has a molecular weight of 377.37 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one is sourced from PubChem (CID 123502475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).