2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C59H70F6N2O7 — CID 159476304

IUPAC2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.O=C(O)C(=O)N(Cc1ccc(CCCCCCCCCCCO)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO3.C28H36F3NO4/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34;29-28(30,31)25-17-15-24(16-18-25)21-32(26(34)27(35)36)20-23-13-11-22(12-14-23)10-8-6-4-2-1-3-5-7-9-19-33/h7-10,13-20H,2-6,11-12,21-22H2,1H3,(H,37,38);11-18,33H,1-10,19-21H2,(H,35,36)
InChIKeyLWKPWCOUIFAGDB-UHFFFAOYSA-N
MW1033.20 g/mol
LogP13.59
Rot. Bonds27

About 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 159476304) has the molecular formula C59H70F6N2O7 and a molecular weight of 1033.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID159476304
Molecular FormulaC59H70F6N2O7
Molecular Weight1033.20 g/mol
Exact Mass1032.51
IUPAC Name2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.O=C(O)C(=O)N(Cc1ccc(CCCCCCCCCCCO)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO3.C28H36F3NO4/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34;29-28(30,31)25-17-15-24(16-18-25)21-32(26(34)27(35)36)20-23-13-11-22(12-14-23)10-8-6-4-2-1-3-5-7-9-19-33/h7-10,13-20H,2-6,11-12,21-22H2,1H3,(H,37,38);11-18,33H,1-10,19-21H2,(H,35,36)
InChIKeyLWKPWCOUIFAGDB-UHFFFAOYSA-N
XLogP13.59
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.20
LogP ≤ 513.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid with MolForge

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Related Compounds

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CID 19095048
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CID 151091518
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 159476304) is 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.O=C(O)C(=O)N(Cc1ccc(CCCCCCCCCCCO)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is LWKPWCOUIFAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO3.C28H36F3NO4/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34;29-28(30,31)25-17-15-24(16-18-25)21-32(26(34)27(35)36)20-23-13-11-22(12-14-23)10-8-6-4-2-1-3-5-7-9-19-33/h7-10,13-20H,2-6,11-12,21-22H2,1H3,(H,37,38);11-18,33H,1-10,19-21H2,(H,35,36).
What are the key properties of 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 1033.20 g/mol, XLogP of 13.59, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 159476304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).