N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C18H18F3N3O6 — CID 46603471

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCOc1cc(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18F3N3O6/c1-28-14-7-11(13(24(26)27)8-15(14)29-2)5-6-22-17(25)12-3-4-16(23-9-12)30-10-18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,25)
InChIKeyWXAQQOVVFMFEHX-UHFFFAOYSA-N
MW429.35 g/mol
LogP2.92
Rot. Bonds9

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 46603471) has the molecular formula C18H18F3N3O6 and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID46603471
Molecular FormulaC18H18F3N3O6
Molecular Weight429.35 g/mol
Exact Mass429.11
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCOc1cc(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18F3N3O6/c1-28-14-7-11(13(24(26)27)8-15(14)29-2)5-6-22-17(25)12-3-4-16(23-9-12)30-10-18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,25)
InChIKeyWXAQQOVVFMFEHX-UHFFFAOYSA-N
XLogP2.92
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methoxy-5-methylphenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 24607141
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46679770
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46446596
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
N-[2-[6-fluoro-2-(2-methoxypyrimidin-5-yl)-3-methylphenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 71456413
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27756991
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188
6-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 27006412
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 46603471) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is COc1cc(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is WXAQQOVVFMFEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O6/c1-28-14-7-11(13(24(26)27)8-15(14)29-2)5-6-22-17(25)12-3-4-16(23-9-12)30-10-18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 46603471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).