3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid

C43H40ClF3N2O5S — CID 139324189

About 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid

3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid (PubChem CID 139324189) has the molecular formula C43H40ClF3N2O5S and a molecular weight of 789.32 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid
• PubChem CID: 139324189
• Molecular Formula: C43H40ClF3N2O5S
• Molecular Weight: 789.32 g/mol
• Exact Mass: 788.23
• IUPAC Name: 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)S(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C43H40ClF3N2O5S/c1-26-23-33(44)17-19-35(26)36-20-18-34(25-38(36)43(45,46)47)49-41(52)37(24-27-5-7-31(8-6-27)40(51)48-22-21-39(50)55(53)54)30-11-9-28(10-12-30)29-13-15-32(16-14-29)42(2,3)4/h5-20,23,25,37H,21-22,24H2,1-4H3,(H,48,51)(H,49,52)(H,53,54)
• InChIKey: HAVKWRKAFFAEES-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.32
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid?

The IUPAC name of 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid (CID 139324189) is 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid.

What is the SMILES notation for 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid?

The canonical SMILES for 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)S(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1C(F)(F)F.

What is the InChIKey of 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid?

The InChIKey is HAVKWRKAFFAEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40ClF3N2O5S/c1-26-23-33(44)17-19-35(26)36-20-18-34(25-38(36)43(45,46)47)49-41(52)37(24-27-5-7-31(8-6-27)40(51)48-22-21-39(50)55(53)54)30-11-9-28(10-12-30)29-13-15-32(16-14-29)42(2,3)4/h5-20,23,25,37H,21-22,24H2,1-4H3,(H,48,51)(H,49,52)(H,53,54).

What are the key properties of 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid?

3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid has a molecular weight of 789.32 g/mol, XLogP of 10.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid is sourced from PubChem (CID 139324189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).