3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid

C22H16F3NO3 — CID 127040871

IUPAC3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)19-7-2-1-4-18(19)13-26-20(27)15-10-8-14(9-11-15)16-5-3-6-17(12-16)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyANLLSNAYTAPKED-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.00
Rot. Bonds5

About 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid

3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid (PubChem CID 127040871) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
PubChem CID127040871
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)19-7-2-1-4-18(19)13-26-20(27)15-10-8-14(9-11-15)16-5-3-6-17(12-16)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyANLLSNAYTAPKED-UHFFFAOYSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid (CID 127040871) is 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is ANLLSNAYTAPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-22(24,25)19-7-2-1-4-18(19)13-26-20(27)15-10-8-14(9-11-15)16-5-3-6-17(12-16)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29).
What are the key properties of 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 399.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 127040871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).