4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide

C40H43F2N7O5S — CID 121384832

About 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide

4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide (PubChem CID 121384832) has the molecular formula C40H43F2N7O5S and a molecular weight of 771.89 g/mol. Its IUPAC name is 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide
• PubChem CID: 121384832
• Molecular Formula: C40H43F2N7O5S
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.30
• IUPAC Name: 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide
• SMILES: Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
• InChI: InChI=1S/C40H43F2N7O5S/c1-28-20-34(11-15-38(28)53-23-29-22-40(54-24-29,25-49-27-43-26-44-49)36-14-6-31(41)21-37(36)42)48-18-16-47(17-19-48)33-9-4-30(5-10-33)39(50)45-32-7-12-35(13-8-32)55(51,52)46(2)3/h4-15,20-21,26-27,29H,16-19,22-25H2,1-3H3,(H,45,50)/t29-,40+/m1/s1
• InChIKey: FOCKNTQSBDRWPJ-VFHLRKMQSA-N
• XLogP: 5.70
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide?

The IUPAC name of 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide (CID 121384832) is 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide.

What is the SMILES notation for 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide?

The canonical SMILES for 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide is Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.

What is the InChIKey of 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide?

The InChIKey is FOCKNTQSBDRWPJ-VFHLRKMQSA-N. The full InChI is InChI=1S/C40H43F2N7O5S/c1-28-20-34(11-15-38(28)53-23-29-22-40(54-24-29,25-49-27-43-26-44-49)36-14-6-31(41)21-37(36)42)48-18-16-47(17-19-48)33-9-4-30(5-10-33)39(50)45-32-7-12-35(13-8-32)55(51,52)46(2)3/h4-15,20-21,26-27,29H,16-19,22-25H2,1-3H3,(H,45,50)/t29-,40+/m1/s1.

What are the key properties of 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide?

4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide has a molecular weight of 771.89 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 121384832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).