5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C31H33F2N5O5S — CID 66814355

About 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 66814355) has the molecular formula C31H33F2N5O5S and a molecular weight of 625.70 g/mol. Its IUPAC name is 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• PubChem CID: 66814355
• Molecular Formula: C31H33F2N5O5S
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.22
• IUPAC Name: 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• SMILES: CC#CCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C31H33F2N5O5S/c1-3-4-15-38(31(40)35-29-18-26(30(34)39)27(32)19-28(29)33)23-13-16-37(17-14-23)20-21-5-9-24(10-6-21)43-25-11-7-22(8-12-25)36-44(2,41)42/h5-12,18-19,23,36H,13-17,20H2,1-2H3,(H2,34,39)(H,35,40)
• InChIKey: OOHDMNMJOPIDTL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The IUPAC name of 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 66814355) is 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

What is the SMILES notation for 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The canonical SMILES for 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CC#CCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The InChIKey is OOHDMNMJOPIDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O5S/c1-3-4-15-38(31(40)35-29-18-26(30(34)39)27(32)19-28(29)33)23-13-16-37(17-14-23)20-21-5-9-24(10-6-21)43-25-11-7-22(8-12-25)36-44(2,41)42/h5-12,18-19,23,36H,13-17,20H2,1-2H3,(H2,34,39)(H,35,40).

What are the key properties of 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 625.70 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 66814355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).