methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate

C32H40FN3O5S — CID 59404731

About methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate

methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate (PubChem CID 59404731) has the molecular formula C32H40FN3O5S and a molecular weight of 597.75 g/mol. Its IUPAC name is methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate
• PubChem CID: 59404731
• Molecular Formula: C32H40FN3O5S
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.27
• IUPAC Name: methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate
• SMILES: CNCc1ccc(S(=O)(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(F)c3-c3cccc(C)c3)C2)cc1
• InChI: InChI=1S/C32H40FN3O5S/c1-23-8-4-9-25(20-23)30-28(11-5-12-29(30)33)32(38,17-7-18-35-31(37)41-3)26-10-6-19-36(22-26)42(39,40)27-15-13-24(14-16-27)21-34-2/h4-5,8-9,11-16,20,26,34,38H,6-7,10,17-19,21-22H2,1-3H3,(H,35,37)/t26-,32?/m1/s1
• InChIKey: MJGOLEOLRMJGBP-PSPFREQMSA-N
• XLogP: 4.95
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate (CID 59404731) is methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate?

The canonical SMILES for methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate is CNCc1ccc(S(=O)(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(F)c3-c3cccc(C)c3)C2)cc1.

What is the InChIKey of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate?

The InChIKey is MJGOLEOLRMJGBP-PSPFREQMSA-N. The full InChI is InChI=1S/C32H40FN3O5S/c1-23-8-4-9-25(20-23)30-28(11-5-12-29(30)33)32(38,17-7-18-35-31(37)41-3)26-10-6-19-36(22-26)42(39,40)27-15-13-24(14-16-27)21-34-2/h4-5,8-9,11-16,20,26,34,38H,6-7,10,17-19,21-22H2,1-3H3,(H,35,37)/t26-,32?/m1/s1.

What are the key properties of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate?

methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate has a molecular weight of 597.75 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59404731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).