2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C28H21F3N2O2 — CID 3305251

IUPAC2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)C(=Cc1cccc(C(F)(F)F)c1)CN(Cc1ccccc1)C2
InChIInChI=1S/C28H21F3N2O2/c29-28(30,31)21-10-6-9-19(14-21)13-20-16-33(15-18-7-2-1-3-8-18)17-23-25(27(34)35)22-11-4-5-12-24(22)32-26(20)23/h1-14H,15-17H2,(H,34,35)
InChIKeyUMHGBBVFMLIPFE-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.51
Rot. Bonds4

About 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 3305251) has the molecular formula C28H21F3N2O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID3305251
Molecular FormulaC28H21F3N2O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC Name2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)C(=Cc1cccc(C(F)(F)F)c1)CN(Cc1ccccc1)C2
InChIInChI=1S/C28H21F3N2O2/c29-28(30,31)21-10-6-9-19(14-21)13-20-16-33(15-18-7-2-1-3-8-18)17-23-25(27(34)35)22-11-4-5-12-24(22)32-26(20)23/h1-14H,15-17H2,(H,34,35)
InChIKeyUMHGBBVFMLIPFE-UHFFFAOYSA-N
XLogP6.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6154754
(4E)-2-benzyl-4-[(2-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7948059
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397
(4E)-2-ethyl-4-[(2-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7970745
(4Z)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92932066
(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 60603794
(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8866776
4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 78585406
(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6223973
2-ethyl-4-[(1-propan-2-ylpyrazol-4-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 154741045
(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 56521700

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 3305251) is 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)C(=Cc1cccc(C(F)(F)F)c1)CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is UMHGBBVFMLIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O2/c29-28(30,31)21-10-6-9-19(14-21)13-20-16-33(15-18-7-2-1-3-8-18)17-23-25(27(34)35)22-11-4-5-12-24(22)32-26(20)23/h1-14H,15-17H2,(H,34,35).
What are the key properties of 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 474.48 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 3305251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).