5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid

C27H20F4N2O2S — CID 69163872

IUPAC5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1SCc1ccc(-c2ccccc2)cc1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H20F4N2O2S/c28-22-9-10-24(23(13-22)26(34)35)36-16-19-7-6-18(17-4-2-1-3-5-17)12-20(19)14-32-25-11-8-21(15-33-25)27(29,30)31/h1-13,15H,14,16H2,(H,32,33)(H,34,35)
InChIKeyKFHARVKNHRBBPD-UHFFFAOYSA-N
MW512.53 g/mol
LogP7.51
Rot. Bonds8

About 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid

5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 69163872) has the molecular formula C27H20F4N2O2S and a molecular weight of 512.53 g/mol. Its IUPAC name is 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid
PubChem CID69163872
Molecular FormulaC27H20F4N2O2S
Molecular Weight512.53 g/mol
Exact Mass512.12
IUPAC Name5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1SCc1ccc(-c2ccccc2)cc1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H20F4N2O2S/c28-22-9-10-24(23(13-22)26(34)35)36-16-19-7-6-18(17-4-2-1-3-5-17)12-20(19)14-32-25-11-8-21(15-33-25)27(29,30)31/h1-13,15H,14,16H2,(H,32,33)(H,34,35)
InChIKeyKFHARVKNHRBBPD-UHFFFAOYSA-N
XLogP7.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]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 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid (CID 69163872) is 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid is O=C(O)c1cc(F)ccc1SCc1ccc(-c2ccccc2)cc1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid?
The InChIKey is KFHARVKNHRBBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O2S/c28-22-9-10-24(23(13-22)26(34)35)36-16-19-7-6-18(17-4-2-1-3-5-17)12-20(19)14-32-25-11-8-21(15-33-25)27(29,30)31/h1-13,15H,14,16H2,(H,32,33)(H,34,35).
What are the key properties of 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid?
5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 512.53 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 69163872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).