[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C34H27F2NO4S — CID 4029221

IUPAC[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H27F2NO4S/c35-29-15-11-25(12-16-29)23-37(34(38)33(27-7-3-1-4-8-27)28-9-5-2-6-10-28)24-26-13-19-31(20-14-26)41-42(39,40)32-21-17-30(36)18-22-32/h1-22,33H,23-24H2
InChIKeyMEBXTKVPUKAYHZ-UHFFFAOYSA-N
MW583.66 g/mol
LogP7.09
Rot. Bonds10

About [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4029221) has the molecular formula C34H27F2NO4S and a molecular weight of 583.66 g/mol. Its IUPAC name is [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4029221
Molecular FormulaC34H27F2NO4S
Molecular Weight583.66 g/mol
Exact Mass583.16
IUPAC Name[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H27F2NO4S/c35-29-15-11-25(12-16-29)23-37(34(38)33(27-7-3-1-4-8-27)28-9-5-2-6-10-28)24-26-13-19-31(20-14-26)41-42(39,40)32-21-17-30(36)18-22-32/h1-22,33H,23-24H2
InChIKeyMEBXTKVPUKAYHZ-UHFFFAOYSA-N
XLogP7.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4029221) is [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is MEBXTKVPUKAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2NO4S/c35-29-15-11-25(12-16-29)23-37(34(38)33(27-7-3-1-4-8-27)28-9-5-2-6-10-28)24-26-13-19-31(20-14-26)41-42(39,40)32-21-17-30(36)18-22-32/h1-22,33H,23-24H2.
What are the key properties of [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 583.66 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).