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

C32H30Cl2F4N2O6S — CID 141450964

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

[[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450964) has the molecular formula C32H30Cl2F4N2O6S and a molecular weight of 717.57 g/mol. Its IUPAC name is [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450964
• Molecular Formula: C32H30Cl2F4N2O6S
• Molecular Weight: 717.57 g/mol
• Exact Mass: 716.11
• IUPAC Name: [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cccc(Cl)c3)c3cccc(Cl)c3)CC2)cc1F
• InChI: InChI=1S/C32H30Cl2F4N2O6S/c1-47(43,44)40(46-31(42)32(36,37)38)30(41)26-16-25(20-8-9-20)28(17-27(26)35)45-18-19-10-12-39(13-11-19)29(21-4-2-6-23(33)14-21)22-5-3-7-24(34)15-22/h2-7,14-17,19-20,29H,8-13,18H2,1H3
• InChIKey: IOIHBHCIHLHHOI-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.57
LogP ≤ 5	7.31
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 [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450964) is [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cccc(Cl)c3)c3cccc(Cl)c3)CC2)cc1F.

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

The InChIKey is IOIHBHCIHLHHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F4N2O6S/c1-47(43,44)40(46-31(42)32(36,37)38)30(41)26-16-25(20-8-9-20)28(17-27(26)35)45-18-19-10-12-39(13-11-19)29(21-4-2-6-23(33)14-21)22-5-3-7-24(34)15-22/h2-7,14-17,19-20,29H,8-13,18H2,1H3.

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

[[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 717.57 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).