methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate

C32H36FN3O7S — CID 68881681

About methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate

methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 68881681) has the molecular formula C32H36FN3O7S and a molecular weight of 625.72 g/mol. Its IUPAC name is methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate
• PubChem CID: 68881681
• Molecular Formula: C32H36FN3O7S
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.23
• IUPAC Name: methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)C1CN(CCN(C)S(C)(=O)=O)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C
• InChI: InChI=1S/C32H36FN3O7S/c1-20-23(12-8-13-27(20)33)29-25(30(38)21-9-7-10-22(37)17-21)18-36(16-15-35(2)44(4,41)42)19-26(29)31(39)34-28-14-6-5-11-24(28)32(40)43-3/h5-14,17,25-26,29,37H,15-16,18-19H2,1-4H3,(H,34,39)
• InChIKey: SWWKITFUGINZHD-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate (CID 68881681) is methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CN(CCN(C)S(C)(=O)=O)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C.

What is the InChIKey of methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate?

The InChIKey is SWWKITFUGINZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O7S/c1-20-23(12-8-13-27(20)33)29-25(30(38)21-9-7-10-22(37)17-21)18-36(16-15-35(2)44(4,41)42)19-26(29)31(39)34-28-14-6-5-11-24(28)32(40)43-3/h5-14,17,25-26,29,37H,15-16,18-19H2,1-4H3,(H,34,39).

What are the key properties of methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate?

methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 625.72 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 68881681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).