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

C22H16F3NO3 — CID 1431346

IUPAC2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)15-7-5-6-14(12-15)13-26-20(27)18-10-3-1-8-16(18)17-9-2-4-11-19(17)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyIQINCPIFTZIPLE-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.00
Rot. Bonds5

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

2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid (PubChem CID 1431346) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
PubChem CID1431346
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)15-7-5-6-14(12-15)13-26-20(27)18-10-3-1-8-16(18)17-9-2-4-11-19(17)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyIQINCPIFTZIPLE-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 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid (CID 1431346) is 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is IQINCPIFTZIPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-22(24,25)15-7-5-6-14(12-15)13-26-20(27)18-10-3-1-8-16(18)17-9-2-4-11-19(17)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
2-[2-[[3-(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 2-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 1431346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).