N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide

C16H14ClF3N3O2+ — CID 168788207

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2cc[n+](O)cc2C1
InChIInChI=1S/C16H13ClF3N3O2/c17-14-7-12(1-2-13(14)16(18,19)20)21-15(24)22-5-3-10-4-6-23(25)9-11(10)8-22/h1-2,4,6-7,9H,3,5,8H2,(H-,21,24,25)/p+1
InChIKeyBFPYWIIAIKJMSR-UHFFFAOYSA-O
MW372.75 g/mol
LogP3.47
Rot. Bonds1

About N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide (PubChem CID 168788207) has the molecular formula C16H14ClF3N3O2+ and a molecular weight of 372.75 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide
PubChem CID168788207
Molecular FormulaC16H14ClF3N3O2+
Molecular Weight372.75 g/mol
Exact Mass372.07
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2cc[n+](O)cc2C1
InChIInChI=1S/C16H13ClF3N3O2/c17-14-7-12(1-2-13(14)16(18,19)20)21-15(24)22-5-3-10-4-6-23(25)9-11(10)8-22/h1-2,4,6-7,9H,3,5,8H2,(H-,21,24,25)/p+1
InChIKeyBFPYWIIAIKJMSR-UHFFFAOYSA-O
XLogP3.47
TPSA56.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.75
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide (CID 168788207) is N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2cc[n+](O)cc2C1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide?
The InChIKey is BFPYWIIAIKJMSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13ClF3N3O2/c17-14-7-12(1-2-13(14)16(18,19)20)21-15(24)22-5-3-10-4-6-23(25)9-11(10)8-22/h1-2,4,6-7,9H,3,5,8H2,(H-,21,24,25)/p+1.
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide?
N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide has a molecular weight of 372.75 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide is sourced from PubChem (CID 168788207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).