2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid

C25H20F7NO2S — CID 151927781

IUPAC2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid
SMILESCC(S)CC(C(=O)O)c1cc(Nc2ccc(F)cc2C(F)(F)F)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F7NO2S/c1-13(36)8-20(23(34)35)16-9-15(14-2-4-17(5-3-14)24(27,28)29)10-19(11-16)33-22-7-6-18(26)12-21(22)25(30,31)32/h2-7,9-13,20,33,36H,8H2,1H3,(H,34,35)
InChIKeySYDLVUKMBFTFNR-UHFFFAOYSA-N
MW531.49 g/mol
LogP8.15
Rot. Bonds7

About 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid

2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid (PubChem CID 151927781) has the molecular formula C25H20F7NO2S and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid
PubChem CID151927781
Molecular FormulaC25H20F7NO2S
Molecular Weight531.49 g/mol
Exact Mass531.11
IUPAC Name2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid
SMILESCC(S)CC(C(=O)O)c1cc(Nc2ccc(F)cc2C(F)(F)F)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F7NO2S/c1-13(36)8-20(23(34)35)16-9-15(14-2-4-17(5-3-14)24(27,28)29)10-19(11-16)33-22-7-6-18(26)12-21(22)25(30,31)32/h2-7,9-13,20,33,36H,8H2,1H3,(H,34,35)
InChIKeySYDLVUKMBFTFNR-UHFFFAOYSA-N
XLogP8.15
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25266596
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
CID 45101330
4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
CID 141222307

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid?
The IUPAC name of 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid (CID 151927781) is 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid.
What is the SMILES notation for 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid?
The canonical SMILES for 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid is CC(S)CC(C(=O)O)c1cc(Nc2ccc(F)cc2C(F)(F)F)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid?
The InChIKey is SYDLVUKMBFTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7NO2S/c1-13(36)8-20(23(34)35)16-9-15(14-2-4-17(5-3-14)24(27,28)29)10-19(11-16)33-22-7-6-18(26)12-21(22)25(30,31)32/h2-7,9-13,20,33,36H,8H2,1H3,(H,34,35).
What are the key properties of 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid?
2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid has a molecular weight of 531.49 g/mol, XLogP of 8.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-2-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-sulfanylpentanoic acid is sourced from PubChem (CID 151927781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).