2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid

C25H17F9N2O5S — CID 24873656

IUPAC2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid
SMILESCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F9N2O5S/c1-35(42(40,41)20-8-2-15(3-9-20)23(26,27)28)18-4-6-19(7-5-18)36(21(37)22(38)39)13-14-10-16(24(29,30)31)12-17(11-14)25(32,33)34/h2-12H,13H2,1H3,(H,38,39)
InChIKeyXXQHCFYNBPGIMZ-UHFFFAOYSA-N
MW628.47 g/mol
LogP6.19
Rot. Bonds6

About 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid

2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid (PubChem CID 24873656) has the molecular formula C25H17F9N2O5S and a molecular weight of 628.47 g/mol. Its IUPAC name is 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid
PubChem CID24873656
Molecular FormulaC25H17F9N2O5S
Molecular Weight628.47 g/mol
Exact Mass628.07
IUPAC Name2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid
SMILESCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F9N2O5S/c1-35(42(40,41)20-8-2-15(3-9-20)23(26,27)28)18-4-6-19(7-5-18)36(21(37)22(38)39)13-14-10-16(24(29,30)31)12-17(11-14)25(32,33)34/h2-12H,13H2,1H3,(H,38,39)
InChIKeyXXQHCFYNBPGIMZ-UHFFFAOYSA-N
XLogP6.19
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.47
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid (CID 24873656) is 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid is CN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid?
The InChIKey is XXQHCFYNBPGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9N2O5S/c1-35(42(40,41)20-8-2-15(3-9-20)23(26,27)28)18-4-6-19(7-5-18)36(21(37)22(38)39)13-14-10-16(24(29,30)31)12-17(11-14)25(32,33)34/h2-12H,13H2,1H3,(H,38,39).
What are the key properties of 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid?
2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid has a molecular weight of 628.47 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid is sourced from PubChem (CID 24873656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).