methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H37BrFN3O4S — CID 123825035

About methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 123825035) has the molecular formula C36H37BrFN3O4S and a molecular weight of 706.68 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 123825035
• Molecular Formula: C36H37BrFN3O4S
• Molecular Weight: 706.68 g/mol
• Exact Mass: 705.17
• IUPAC Name: methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1ccccc1CCC1CNCC(CSc2ccc(Br)cc2F)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37BrFN3O4S/c1-44-36(43)41-34(33(25-11-4-2-5-12-25)26-13-6-3-7-14-26)35(42)40-31-15-9-8-10-24(31)16-18-28-21-39-22-29(45-28)23-46-32-19-17-27(37)20-30(32)38/h2-15,17,19-20,28-29,33-34,39H,16,18,21-23H2,1H3,(H,40,42)(H,41,43)
• InChIKey: AJOUUUTXPZBWQH-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.68
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 123825035) is methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CCC1CNCC(CSc2ccc(Br)cc2F)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is AJOUUUTXPZBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrFN3O4S/c1-44-36(43)41-34(33(25-11-4-2-5-12-25)26-13-6-3-7-14-26)35(42)40-31-15-9-8-10-24(31)16-18-28-21-39-22-29(45-28)23-46-32-19-17-27(37)20-30(32)38/h2-15,17,19-20,28-29,33-34,39H,16,18,21-23H2,1H3,(H,40,42)(H,41,43).

What are the key properties of methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 706.68 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 123825035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).