N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C21H12ClF3N6O — CID 57393824

IUPACN-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESFC(F)(F)Oc1ccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIInChI=1S/C21H12ClF3N6O/c22-16-8-11(32-21(23,24)25)4-5-17(16)29-20-13-6-7-26-9-15(13)12-2-1-3-14(18(12)30-20)19-27-10-28-31-19/h1-10H,(H,29,30)(H,27,28,31)
InChIKeyFWRFIFBHBDJVET-UHFFFAOYSA-N
MW456.82 g/mol
LogP5.86
Rot. Bonds4

About N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 57393824) has the molecular formula C21H12ClF3N6O and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID57393824
Molecular FormulaC21H12ClF3N6O
Molecular Weight456.82 g/mol
Exact Mass456.07
IUPAC NameN-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESFC(F)(F)Oc1ccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIInChI=1S/C21H12ClF3N6O/c22-16-8-11(32-21(23,24)25)4-5-17(16)29-20-13-6-7-26-9-15(13)12-2-1-3-14(18(12)30-20)19-27-10-28-31-19/h1-10H,(H,29,30)(H,27,28,31)
InChIKeyFWRFIFBHBDJVET-UHFFFAOYSA-N
XLogP5.86
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 57393824) is N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is FC(F)(F)Oc1ccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is FWRFIFBHBDJVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N6O/c22-16-8-11(32-21(23,24)25)4-5-17(16)29-20-13-6-7-26-9-15(13)12-2-1-3-14(18(12)30-20)19-27-10-28-31-19/h1-10H,(H,29,30)(H,27,28,31).
What are the key properties of N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 456.82 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 57393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).