N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide

C14H11F3N4O3 — CID 15293032

IUPACN-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(Oc2ccc[n+]([O-])c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)10-6-8(12(22)20-13(18)19)3-4-11(10)24-9-2-1-5-21(23)7-9/h1-7H,(H4,18,19,20,22)
InChIKeyMSMAYOQRFWOGIX-UHFFFAOYSA-N
MW340.26 g/mol
LogP1.54
Rot. Bonds3

About N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide (PubChem CID 15293032) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide
PubChem CID15293032
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC NameN-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(Oc2ccc[n+]([O-])c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)10-6-8(12(22)20-13(18)19)3-4-11(10)24-9-2-1-5-21(23)7-9/h1-7H,(H4,18,19,20,22)
InChIKeyMSMAYOQRFWOGIX-UHFFFAOYSA-N
XLogP1.54
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-Ethoxy-3-[(2-nitropyridin-3-yl)oxymethyl]phenyl]ethanone
CID 16285131
1-[4-Methoxy-3-[(2-nitropyridin-3-yl)oxymethyl]phenyl]ethanone
CID 16328204
4-(2-Pyridinylmethoxy)benzamide
CID 852421
Picolinamide, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-
CID 3055232
4-(Pyridin-2-yloxy)benzamide
CID 54536157
4-Methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide monohydrate
CID 139086158
2-Iodo-3-pyridinyl 3-(trifluoromethyl)benzenecarboxylate
CID 1473356
1-(4-(Pyridin-3-yloxy)phenyl)ethan-1-one
CID 3016094
[4-pyridin-3-yloxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 9910376
Methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate
CID 15293031
Methyl 4-(3-pyridyloxy)-3-trifluoromethylbenzoate
CID 15343903
N-(diaminomethylidene)-4-pyridin-3-yloxy-3-(trifluoromethyl)benzamide;dihydrochloride
CID 17786628

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide (CID 15293032) is N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(Oc2ccc[n+]([O-])c2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide?
The InChIKey is MSMAYOQRFWOGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)10-6-8(12(22)20-13(18)19)3-4-11(10)24-9-2-1-5-21(23)7-9/h1-7H,(H4,18,19,20,22).
What are the key properties of N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide has a molecular weight of 340.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15293032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).