4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile

C22H12F3N3O2 — CID 57328385

IUPAC4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)[nH]c2ccncc2c1=O
InChIInChI=1S/C22H12F3N3O2/c23-22(24,25)30-19-4-2-1-3-15(19)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-18(17)28-20/h1-10,12H,(H,28,29)
InChIKeyVHBHGRJDLFMVBX-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.03
Rot. Bonds3

About 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile

4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile (PubChem CID 57328385) has the molecular formula C22H12F3N3O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile
PubChem CID57328385
Molecular FormulaC22H12F3N3O2
Molecular Weight407.35 g/mol
Exact Mass407.09
IUPAC Name4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)[nH]c2ccncc2c1=O
InChIInChI=1S/C22H12F3N3O2/c23-22(24,25)30-19-4-2-1-3-15(19)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-18(17)28-20/h1-10,12H,(H,28,29)
InChIKeyVHBHGRJDLFMVBX-UHFFFAOYSA-N
XLogP5.03
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile (CID 57328385) is 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile is N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)[nH]c2ccncc2c1=O.
What is the InChIKey of 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is VHBHGRJDLFMVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3O2/c23-22(24,25)30-19-4-2-1-3-15(19)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-18(17)28-20/h1-10,12H,(H,28,29).
What are the key properties of 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 407.35 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[4-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 57328385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).