4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid

C26H18F3NO4 — CID 3008804

IUPAC4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIInChI=1S/C26H18F3NO4/c27-26(28,29)20-5-2-6-22(14-20)34-15-19-4-1-3-18-13-21(11-12-23(18)19)30-24(31)16-7-9-17(10-8-16)25(32)33/h1-14H,15H2,(H,30,31)(H,32,33)
InChIKeyZQHCOTFFPLNEHD-UHFFFAOYSA-N
MW465.43 g/mol
LogP6.39
Rot. Bonds6

About 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 3008804) has the molecular formula C26H18F3NO4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID3008804
Molecular FormulaC26H18F3NO4
Molecular Weight465.43 g/mol
Exact Mass465.12
IUPAC Name4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIInChI=1S/C26H18F3NO4/c27-26(28,29)20-5-2-6-22(14-20)34-15-19-4-1-3-18-13-21(11-12-23(18)19)30-24(31)16-7-9-17(10-8-16)25(32)33/h1-14H,15H2,(H,30,31)(H,32,33)
InChIKeyZQHCOTFFPLNEHD-UHFFFAOYSA-N
XLogP6.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid (CID 3008804) is 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(C(F)(F)F)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is ZQHCOTFFPLNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO4/c27-26(28,29)20-5-2-6-22(14-20)34-15-19-4-1-3-18-13-21(11-12-23(18)19)30-24(31)16-7-9-17(10-8-16)25(32)33/h1-14H,15H2,(H,30,31)(H,32,33).
What are the key properties of 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid has a molecular weight of 465.43 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[3-(trifluoromethyl)phenoxy]methyl]naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3008804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).