[[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C26H26Cl2F4N2O6S — CID 141450956

About [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450956) has the molecular formula C26H26Cl2F4N2O6S and a molecular weight of 641.47 g/mol. Its IUPAC name is [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450956
• Molecular Formula: C26H26Cl2F4N2O6S
• Molecular Weight: 641.47 g/mol
• Exact Mass: 640.08
• IUPAC Name: [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(CN2CCC(OCc3cc(Cl)cc(Cl)c3)CC2)cc1F
• InChI: InChI=1S/C26H26Cl2F4N2O6S/c1-41(37,38)34(40-25(36)26(30,31)32)24(35)22-12-21(16-2-3-16)17(10-23(22)29)13-33-6-4-20(5-7-33)39-14-15-8-18(27)11-19(28)9-15/h8-12,16,20H,2-7,13-14H2,1H3
• InChIKey: MNYBNPRJYHYWBD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450956) is [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(CN2CCC(OCc3cc(Cl)cc(Cl)c3)CC2)cc1F.

What is the InChIKey of [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is MNYBNPRJYHYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F4N2O6S/c1-41(37,38)34(40-25(36)26(30,31)32)24(35)22-12-21(16-2-3-16)17(10-23(22)29)13-33-6-4-20(5-7-33)39-14-15-8-18(27)11-19(28)9-15/h8-12,16,20H,2-7,13-14H2,1H3.

What are the key properties of [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

[[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 641.47 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).