6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide

C16H11F6N3O2 — CID 171130037

IUPAC6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F6N3O2/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)25-13(23)9-1-4-11(5-2-9)16(20,21)22/h1-7H,8H2,(H2,23,25,26)
InChIKeyCCQSWAFMXHURPF-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.80
Rot. Bonds4

About 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide

6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide (PubChem CID 171130037) has the molecular formula C16H11F6N3O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
PubChem CID171130037
Molecular FormulaC16H11F6N3O2
Molecular Weight391.27 g/mol
Exact Mass391.08
IUPAC Name6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F6N3O2/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)25-13(23)9-1-4-11(5-2-9)16(20,21)22/h1-7H,8H2,(H2,23,25,26)
InChIKeyCCQSWAFMXHURPF-UHFFFAOYSA-N
XLogP3.80
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenecarboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 146674404
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 55509070
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
2-chloro-N-(pyridine-4-carboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxamide
CID 138375796
N-pyridin-4-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51323162
N-(1-amino-2-methylpropan-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 119523407
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 51324936
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
N-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51322720
1,1-diphenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]urea
CID 3575476
N-(morpholin-4-ylcarbamoyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2746155

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide (CID 171130037) is 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide is [H]/N=C(\NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide?
The InChIKey is CCQSWAFMXHURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3O2/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)25-13(23)9-1-4-11(5-2-9)16(20,21)22/h1-7H,8H2,(H2,23,25,26).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide?
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide has a molecular weight of 391.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 171130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).