8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one

C32H20F6N4O2 — CID 141168208

IUPAC8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
SMILESNc1ccc(Oc2ccc(C3=NC(c4ccc(N)cc4C(F)(F)F)C(=O)c4cccnc43)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C32H20F6N4O2/c33-31(34,35)23-14-16(39)7-9-21(23)29-30(43)22-6-3-13-41-27(22)28(42-29)20-10-12-25(19-5-2-1-4-18(19)20)44-26-11-8-17(40)15-24(26)32(36,37)38/h1-15,29H,39-40H2
InChIKeySJDDJJXZYXXCRS-UHFFFAOYSA-N
MW606.53 g/mol
LogP8.00
Rot. Bonds4

About 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one

8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one (PubChem CID 141168208) has the molecular formula C32H20F6N4O2 and a molecular weight of 606.53 g/mol. Its IUPAC name is 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one.

Molecular Properties

Compound Name8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
PubChem CID141168208
Molecular FormulaC32H20F6N4O2
Molecular Weight606.53 g/mol
Exact Mass606.15
IUPAC Name8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
SMILESNc1ccc(Oc2ccc(C3=NC(c4ccc(N)cc4C(F)(F)F)C(=O)c4cccnc43)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C32H20F6N4O2/c33-31(34,35)23-14-16(39)7-9-21(23)29-30(43)22-6-3-13-41-27(22)28(42-29)20-10-12-25(19-5-2-1-4-18(19)20)44-26-11-8-17(40)15-24(26)32(36,37)38/h1-15,29H,39-40H2
InChIKeySJDDJJXZYXXCRS-UHFFFAOYSA-N
XLogP8.00
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
The IUPAC name of 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one (CID 141168208) is 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one.
What is the SMILES notation for 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
The canonical SMILES for 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one is Nc1ccc(Oc2ccc(C3=NC(c4ccc(N)cc4C(F)(F)F)C(=O)c4cccnc43)c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
The InChIKey is SJDDJJXZYXXCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F6N4O2/c33-31(34,35)23-14-16(39)7-9-21(23)29-30(43)22-6-3-13-41-27(22)28(42-29)20-10-12-25(19-5-2-1-4-18(19)20)44-26-11-8-17(40)15-24(26)32(36,37)38/h1-15,29H,39-40H2.
What are the key properties of 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one?
8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one has a molecular weight of 606.53 g/mol, XLogP of 8.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-amino-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-amino-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one is sourced from PubChem (CID 141168208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).