2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid

C23H26FN3O4S — CID 87877252

IUPAC2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(=O)C(NCc1ccc(NCc2cccc(F)c2)cc1)c1ccccc1
InChIInChI=1S/C22H22FN3O.CH4O3S/c23-19-8-4-5-17(13-19)15-25-20-11-9-16(10-12-20)14-26-21(22(24)27)18-6-2-1-3-7-18;1-5(2,3)4/h1-13,21,25-26H,14-15H2,(H2,24,27);1H3,(H,2,3,4)
InChIKeyZQOSDNLYRQJWAX-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.26
Rot. Bonds8

About 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid

2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid (PubChem CID 87877252) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid
PubChem CID87877252
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(=O)C(NCc1ccc(NCc2cccc(F)c2)cc1)c1ccccc1
InChIInChI=1S/C22H22FN3O.CH4O3S/c23-19-8-4-5-17(13-19)15-25-20-11-9-16(10-12-20)14-26-21(22(24)27)18-6-2-1-3-7-18;1-5(2,3)4/h1-13,21,25-26H,14-15H2,(H2,24,27);1H3,(H,2,3,4)
InChIKeyZQOSDNLYRQJWAX-UHFFFAOYSA-N
XLogP3.26
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-3-hydroxypropanamide
CID 141192165
(2S)-2-[2-[[2-(3-fluorophenyl)acetyl]amino]ethylamino]-2-phenylacetamide
CID 94812771
[4-[(3-fluorophenyl)methylamino]phenyl]urea
CID 43744874
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
(2S)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-2-phenylacetamide
CID 95302590
ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
CID 60991187
2-(benzylamino)-2-[4-(difluoromethyl)phenyl]acetamide
CID 115524447
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetamide
CID 10824853
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658
(2S)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-2-phenylacetamide
CID 23625504
N-(2-amino-2-oxo-1-phenylethyl)-3-(3-fluorophenyl)propanamide
CID 134026833
2-[[4-(ethoxymethyl)phenyl]methylamino]-2-phenylacetamide
CID 56811841

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid?
The IUPAC name of 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid (CID 87877252) is 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid.
What is the SMILES notation for 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid?
The canonical SMILES for 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid is CS(=O)(=O)O.NC(=O)C(NCc1ccc(NCc2cccc(F)c2)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid?
The InChIKey is ZQOSDNLYRQJWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O.CH4O3S/c23-19-8-4-5-17(13-19)15-25-20-11-9-16(10-12-20)14-26-21(22(24)27)18-6-2-1-3-7-18;1-5(2,3)4/h1-13,21,25-26H,14-15H2,(H2,24,27);1H3,(H,2,3,4).
What are the key properties of 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid?
2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid has a molecular weight of 459.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]-2-phenylacetamide;methanesulfonic acid is sourced from PubChem (CID 87877252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).