2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid

C30H24F5NO2S — CID 71115905

IUPAC2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid
SMILESO=C(O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC(F)(F)F)c1ccc(F)cc1F
InChIInChI=1S/C30H24F5NO2S/c31-24-16-17-26(25(32)18-24)36(20-29(33,34)35)27(28(37)38)19-39-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,27H,19-20H2,(H,37,38)
InChIKeyZLIBXDNWQYEQHY-UHFFFAOYSA-N
MW557.58 g/mol
LogP7.51
Rot. Bonds10

About 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid

2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid (PubChem CID 71115905) has the molecular formula C30H24F5NO2S and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid
PubChem CID71115905
Molecular FormulaC30H24F5NO2S
Molecular Weight557.58 g/mol
Exact Mass557.14
IUPAC Name2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid
SMILESO=C(O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC(F)(F)F)c1ccc(F)cc1F
InChIInChI=1S/C30H24F5NO2S/c31-24-16-17-26(25(32)18-24)36(20-29(33,34)35)27(28(37)38)19-39-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,27H,19-20H2,(H,37,38)
InChIKeyZLIBXDNWQYEQHY-UHFFFAOYSA-N
XLogP7.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55010527
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585
(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 91508137
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
CID 55010433
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
N-(2,4-difluorophenyl)-2,2-dimethyl-N-(3-phenylpropyl)propanamide
CID 19980945
2-(N-(2-aminoacetyl)-2,4-difluoroanilino)-2-hydroxyacetic acid
CID 142637313
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
2-(2,4-difluoro-N-(2-hydroxyacetyl)anilino)pentanoic acid
CID 68832723
2-[(2,4-difluorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265443
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-tritylsulfanylpropanoic acid
CID 67647515
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid (CID 71115905) is 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid is O=C(O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC(F)(F)F)c1ccc(F)cc1F.
What is the InChIKey of 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid?
The InChIKey is ZLIBXDNWQYEQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5NO2S/c31-24-16-17-26(25(32)18-24)36(20-29(33,34)35)27(28(37)38)19-39-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,27H,19-20H2,(H,37,38).
What are the key properties of 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid?
2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid has a molecular weight of 557.58 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 71115905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).