N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide

C16H13ClF3N3O2 — CID 162376913

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2c[n+]([O-])ccc2C1
InChIInChI=1S/C16H13ClF3N3O2/c17-14-7-12(1-2-13(14)16(18,19)20)21-15(24)22-5-3-11-9-23(25)6-4-10(11)8-22/h1-2,4,6-7,9H,3,5,8H2,(H,21,24)
InChIKeyOSMOBHFAVXHULA-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.58
Rot. Bonds1

About N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide (PubChem CID 162376913) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide
PubChem CID162376913
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2c[n+]([O-])ccc2C1
InChIInChI=1S/C16H13ClF3N3O2/c17-14-7-12(1-2-13(14)16(18,19)20)21-15(24)22-5-3-11-9-23(25)6-4-10(11)8-22/h1-2,4,6-7,9H,3,5,8H2,(H,21,24)
InChIKeyOSMOBHFAVXHULA-UHFFFAOYSA-N
XLogP3.58
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide
CID 168788207
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162376952
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxamide
CID 162376969
N-(3,4-dichlorophenyl)-6-fluoro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 162376975
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862503
N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862490
N-(3-chloro-4-methylphenyl)-7-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxamide
CID 162376955
N-(3,4-dichlorophenyl)-8,9-dihydro-6H-imidazo[1,2-b][2,7]naphthyridine-7-carboxamide
CID 162376907
N-(3,4-dichlorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 162377008
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 160554517

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide (CID 162376913) is N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2c[n+]([O-])ccc2C1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide?
The InChIKey is OSMOBHFAVXHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c17-14-7-12(1-2-13(14)16(18,19)20)21-15(24)22-5-3-11-9-23(25)6-4-10(11)8-22/h1-2,4,6-7,9H,3,5,8H2,(H,21,24).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide?
N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide has a molecular weight of 371.75 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide is sourced from PubChem (CID 162376913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).