N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C20H18Cl2F3N3O3 — CID 76530255

IUPACN-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCON=C(CNC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)c(Cl)c2)c1)C1CC1
InChIInChI=1S/C20H18Cl2F3N3O3/c1-30-28-17(11-2-3-11)9-26-18(29)13-6-14(12-4-5-15(21)16(22)7-12)19(27-8-13)31-10-20(23,24)25/h4-8,11H,2-3,9-10H2,1H3,(H,26,29)
InChIKeyKXLPLCHRDZMRJI-UHFFFAOYSA-N
MW476.28 g/mol
LogP5.14
Rot. Bonds8

About N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 76530255) has the molecular formula C20H18Cl2F3N3O3 and a molecular weight of 476.28 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID76530255
Molecular FormulaC20H18Cl2F3N3O3
Molecular Weight476.28 g/mol
Exact Mass475.07
IUPAC NameN-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCON=C(CNC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)c(Cl)c2)c1)C1CC1
InChIInChI=1S/C20H18Cl2F3N3O3/c1-30-28-17(11-2-3-11)9-26-18(29)13-6-14(12-4-5-15(21)16(22)7-12)19(27-8-13)31-10-20(23,24)25/h4-8,11H,2-3,9-10H2,1H3,(H,26,29)
InChIKeyKXLPLCHRDZMRJI-UHFFFAOYSA-N
XLogP5.14
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.28
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 76530255) is N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CON=C(CNC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)c(Cl)c2)c1)C1CC1.
What is the InChIKey of N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is KXLPLCHRDZMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N3O3/c1-30-28-17(11-2-3-11)9-26-18(29)13-6-14(12-4-5-15(21)16(22)7-12)19(27-8-13)31-10-20(23,24)25/h4-8,11H,2-3,9-10H2,1H3,(H,26,29).
What are the key properties of N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 476.28 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-methoxyiminoethyl)-5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 76530255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).