2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C42H40ClF3N2O5S — CID 88867446

About 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867446) has the molecular formula C42H40ClF3N2O5S and a molecular weight of 777.30 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867446
• Molecular Formula: C42H40ClF3N2O5S
• Molecular Weight: 777.30 g/mol
• Exact Mass: 776.23
• IUPAC Name: 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C42H40ClF3N2O5S/c1-26-23-34(18-20-35(26)36-19-17-33(25-38(36)43)42(44,45)46)48-40(50)37(24-27-5-7-31(8-6-27)39(49)47-21-22-54(51,52)53)30-11-9-28(10-12-30)29-13-15-32(16-14-29)41(2,3)4/h5-20,23,25,37H,21-22,24H2,1-4H3,(H,47,49)(H,48,50)(H,51,52,53)
• InChIKey: AWOXTPAFJHUSFX-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.30
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867446) is 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is AWOXTPAFJHUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N2O5S/c1-26-23-34(18-20-35(26)36-19-17-33(25-38(36)43)42(44,45)46)48-40(50)37(24-27-5-7-31(8-6-27)39(49)47-21-22-54(51,52)53)30-11-9-28(10-12-30)29-13-15-32(16-14-29)41(2,3)4/h5-20,23,25,37H,21-22,24H2,1-4H3,(H,47,49)(H,48,50)(H,51,52,53).

What are the key properties of 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 777.30 g/mol, XLogP of 9.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).