[4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid

C32H39F2N5O4S — CID 174598344

About [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid

[4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid (PubChem CID 174598344) has the molecular formula C32H39F2N5O4S and a molecular weight of 627.76 g/mol. Its IUPAC name is [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid
• PubChem CID: 174598344
• Molecular Formula: C32H39F2N5O4S
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.27
• IUPAC Name: [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid
• SMILES: CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Cc3ccc(NCS(=O)O)cc3)cc2)CC1
• InChI: InChI=1S/C32H39F2N5O4S/c1-2-3-14-39(32(41)37-30-18-27(31(35)40)28(33)19-29(30)34)26-12-15-38(16-13-26)20-24-6-4-22(5-7-24)17-23-8-10-25(11-9-23)36-21-44(42)43/h4-11,18-19,26,36H,2-3,12-17,20-21H2,1H3,(H2,35,40)(H,37,41)(H,42,43)
• InChIKey: DUALMOYUXGBNMK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 128.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid?

The IUPAC name of [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid (CID 174598344) is [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid.

What is the SMILES notation for [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid?

The canonical SMILES for [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Cc3ccc(NCS(=O)O)cc3)cc2)CC1.

What is the InChIKey of [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid?

The InChIKey is DUALMOYUXGBNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O4S/c1-2-3-14-39(32(41)37-30-18-27(31(35)40)28(33)19-29(30)34)26-12-15-38(16-13-26)20-24-6-4-22(5-7-24)17-23-8-10-25(11-9-23)36-21-44(42)43/h4-11,18-19,26,36H,2-3,12-17,20-21H2,1H3,(H2,35,40)(H,37,41)(H,42,43).

What are the key properties of [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid?

[4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid has a molecular weight of 627.76 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid is sourced from PubChem (CID 174598344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).