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

C24H20F4N2O3 — CID 69244110

IUPAC4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)c2ccnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H20F4N2O3/c25-20(9-6-15-4-7-17(8-5-15)23(32)33)18-10-11-29-21(13-18)22(31)30-14-16-2-1-3-19(12-16)24(26,27)28/h1-5,7-8,10-13,20H,6,9,14H2,(H,30,31)(H,32,33)
InChIKeyFGPAUPIWFWKULQ-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.37
Rot. Bonds8

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

4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 69244110) has the molecular formula C24H20F4N2O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
PubChem CID69244110
Molecular FormulaC24H20F4N2O3
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)c2ccnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H20F4N2O3/c25-20(9-6-15-4-7-17(8-5-15)23(32)33)18-10-11-29-21(13-18)22(31)30-14-16-2-1-3-19(12-16)24(26,27)28/h1-5,7-8,10-13,20H,6,9,14H2,(H,30,31)(H,32,33)
InChIKeyFGPAUPIWFWKULQ-UHFFFAOYSA-N
XLogP5.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The IUPAC name of 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (CID 69244110) is 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The canonical SMILES for 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is O=C(O)c1ccc(CCC(F)c2ccnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The InChIKey is FGPAUPIWFWKULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N2O3/c25-20(9-6-15-4-7-17(8-5-15)23(32)33)18-10-11-29-21(13-18)22(31)30-14-16-2-1-3-19(12-16)24(26,27)28/h1-5,7-8,10-13,20H,6,9,14H2,(H,30,31)(H,32,33).
What are the key properties of 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 460.43 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69244110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).