[[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate

C22H17ClF3N3O3 — CID 2746269

IUPAC[[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate
SMILESNC(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=NOC(=O)c1ccccc1
InChIInChI=1S/C22H17ClF3N3O3/c23-18-11-16(22(24,25)26)12-28-19(18)13-31-17-8-6-14(7-9-17)10-20(27)29-32-21(30)15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H2,27,29)
InChIKeyWZHIUBYBTSDOLM-UHFFFAOYSA-N
MW463.84 g/mol
LogP5.00
Rot. Bonds7

About [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate

[[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate (PubChem CID 2746269) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate.

Molecular Properties

Compound Name[[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate
PubChem CID2746269
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name[[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate
SMILESNC(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=NOC(=O)c1ccccc1
InChIInChI=1S/C22H17ClF3N3O3/c23-18-11-16(22(24,25)26)12-28-19(18)13-31-17-8-6-14(7-9-17)10-20(27)29-32-21(30)15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H2,27,29)
InChIKeyWZHIUBYBTSDOLM-UHFFFAOYSA-N
XLogP5.00
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 55.00
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'}

Analyze [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate with MolForge

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Related Compounds

1-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methoxy}phenyl)ethan-1-one
CID 2745745
[(Z)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 4-chlorobenzoate
CID 9580892
[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate
CID 2745702
[(E)-[amino-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylidene]amino] 4-chlorobenzoate
CID 5704256
[(E)-[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] N-phenylcarbamate
CID 5704308
[(Z)-[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-(4-chlorophenyl)carbamate
CID 9581018
[[Amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate
CID 2746717
2-[4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
CID 1484806
[(Z)-[1-amino-2-(4-chlorophenoxy)ethylidene]amino] 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 9584427
(5-Chloro-3-pyridinyl) 2-fluoro-4-phenylmethoxybenzoate
CID 177378873
(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 54590858
4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 57681824

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate?
The IUPAC name of [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate (CID 2746269) is [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate.
What is the SMILES notation for [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate?
The canonical SMILES for [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate is NC(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=NOC(=O)c1ccccc1.
What is the InChIKey of [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate?
The InChIKey is WZHIUBYBTSDOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c23-18-11-16(22(24,25)26)12-28-19(18)13-31-17-8-6-14(7-9-17)10-20(27)29-32-21(30)15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H2,27,29).
What are the key properties of [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate?
[[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate has a molecular weight of 463.84 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylidene]amino] benzoate is sourced from PubChem (CID 2746269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).