[[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C24H22F7N3O6S — CID 141450866

About [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450866) has the molecular formula C24H22F7N3O6S and a molecular weight of 613.51 g/mol. Its IUPAC name is [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450866
• Molecular Formula: C24H22F7N3O6S
• Molecular Weight: 613.51 g/mol
• Exact Mass: 613.11
• IUPAC Name: [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1F
• InChI: InChI=1S/C24H22F7N3O6S/c1-41(37,38)34(40-22(36)24(29,30)31)21(35)17-9-16(13-4-5-13)19(10-18(17)25)39-15-3-2-8-33(12-15)20-7-6-14(11-32-20)23(26,27)28/h6-7,9-11,13,15H,2-5,8,12H2,1H3/t15-/m1/s1
• InChIKey: DYPULFYWEMYDJP-OAHLLOKOSA-N
• XLogP: 4.59
• TPSA: 106.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450866) is [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1F.

What is the InChIKey of [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is DYPULFYWEMYDJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22F7N3O6S/c1-41(37,38)34(40-22(36)24(29,30)31)21(35)17-9-16(13-4-5-13)19(10-18(17)25)39-15-3-2-8-33(12-15)20-7-6-14(11-32-20)23(26,27)28/h6-7,9-11,13,15H,2-5,8,12H2,1H3/t15-/m1/s1.

What are the key properties of [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

[[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 613.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-cyclopropyl-2-fluoro-4-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).