5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C17H15ClF3N3O4 — CID 55740102

IUPAC5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H15ClF3N3O4/c1-10(11-4-3-5-13(6-11)24(26)27)23(2)16(25)12-7-14(18)15(22-8-12)28-9-17(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyNCWQHWRKAXFPCB-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.42
Rot. Bonds6

About 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 55740102) has the molecular formula C17H15ClF3N3O4 and a molecular weight of 417.77 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID55740102
Molecular FormulaC17H15ClF3N3O4
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC Name5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H15ClF3N3O4/c1-10(11-4-3-5-13(6-11)24(26)27)23(2)16(25)12-7-14(18)15(22-8-12)28-9-17(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyNCWQHWRKAXFPCB-UHFFFAOYSA-N
XLogP4.42
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N-methyl-N-[(3-nitrophenyl)methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46481099
5-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55739082
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
6-amino-5-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 62728769
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide
CID 46566250
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide
CID 55491881
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 55740102) is 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cnc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is NCWQHWRKAXFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4/c1-10(11-4-3-5-13(6-11)24(26)27)23(2)16(25)12-7-14(18)15(22-8-12)28-9-17(19,20)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 417.77 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 55740102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).