[[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C26H31F7N2O6S — CID 141450870

About [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450870) has the molecular formula C26H31F7N2O6S and a molecular weight of 632.60 g/mol. Its IUPAC name is [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450870
• Molecular Formula: C26H31F7N2O6S
• Molecular Weight: 632.60 g/mol
• Exact Mass: 632.18
• IUPAC Name: [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(OCC2CCN(CC3(C(F)(F)F)CCCC3)CC2)cc1F
• InChI: InChI=1S/C26H31F7N2O6S/c1-42(38,39)35(41-23(37)25(28,29)30)22(36)19-12-18(17-4-5-17)21(13-20(19)27)40-14-16-6-10-34(11-7-16)15-24(26(31,32)33)8-2-3-9-24/h12-13,16-17H,2-11,14-15H2,1H3
• InChIKey: DZKXEYNHOYFOLN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.60
LogP ≤ 5	5.34
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-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450870) is [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(OCC2CCN(CC3(C(F)(F)F)CCCC3)CC2)cc1F.

What is the InChIKey of [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is DZKXEYNHOYFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F7N2O6S/c1-42(38,39)35(41-23(37)25(28,29)30)22(36)19-12-18(17-4-5-17)21(13-20(19)27)40-14-16-6-10-34(11-7-16)15-24(26(31,32)33)8-2-3-9-24/h12-13,16-17H,2-11,14-15H2,1H3.

What are the key properties of [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

[[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 632.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).