[[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C24H23Cl3F4N2O6S — CID 141450957

About [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450957) has the molecular formula C24H23Cl3F4N2O6S and a molecular weight of 649.87 g/mol. Its IUPAC name is [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450957
• Molecular Formula: C24H23Cl3F4N2O6S
• Molecular Weight: 649.87 g/mol
• Exact Mass: 648.03
• IUPAC Name: [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: C[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2Cl)CC1
• InChI: InChI=1S/C24H23Cl3F4N2O6S/c1-13(15-7-16(25)9-17(26)8-15)32-5-3-14(4-6-32)12-38-21-11-20(28)18(10-19(21)27)22(34)33(40(2,36)37)39-23(35)24(29,30)31/h7-11,13-14H,3-6,12H2,1-2H3/t13-/m1/s1
• InChIKey: IOQSLQDIHIQMED-CYBMUJFWSA-N
• XLogP: 6.06
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	6.06
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-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450957) is [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is C[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2Cl)CC1.

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

The InChIKey is IOQSLQDIHIQMED-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23Cl3F4N2O6S/c1-13(15-7-16(25)9-17(26)8-15)32-5-3-14(4-6-32)12-38-21-11-20(28)18(10-19(21)27)22(34)33(40(2,36)37)39-23(35)24(29,30)31/h7-11,13-14H,3-6,12H2,1-2H3/t13-/m1/s1.

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

[[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 649.87 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).