methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate

C32H36F4N4O5S — CID 123152904

About methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate

methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123152904) has the molecular formula C32H36F4N4O5S and a molecular weight of 664.72 g/mol. Its IUPAC name is methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 123152904
• Molecular Formula: C32H36F4N4O5S
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.23
• IUPAC Name: methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(C)(=O)=O)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C32H36F4N4O5S/c1-19-17-37-18-25(40(19)46(4,43)44)12-13-26-27(36)6-5-7-28(26)38-31(41)30(39(2)32(42)45-3)29(20-8-10-22(33)11-9-20)21-14-23(34)16-24(35)15-21/h5-11,14-16,19,25,29-30,37H,12-13,17-18H2,1-4H3,(H,38,41)
• InChIKey: XSFUUBHXCJKWGS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate (CID 123152904) is methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate is COC(=O)N(C)C(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(C)(=O)=O)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.

What is the InChIKey of methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is XSFUUBHXCJKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N4O5S/c1-19-17-37-18-25(40(19)46(4,43)44)12-13-26-27(36)6-5-7-28(26)38-31(41)30(39(2)32(42)45-3)29(20-8-10-22(33)11-9-20)21-14-23(34)16-24(35)15-21/h5-11,14-16,19,25,29-30,37H,12-13,17-18H2,1-4H3,(H,38,41).

What are the key properties of methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate?

methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 664.72 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123152904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).