[[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C28H36F4N2O6S — CID 141450819

About [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450819) has the molecular formula C28H36F4N2O6S and a molecular weight of 604.66 g/mol. Its IUPAC name is [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450819
• Molecular Formula: C28H36F4N2O6S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.22
• IUPAC Name: [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)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(CC3CCC4(CCC4)CC3)C2)cc1F
• InChI: InChI=1S/C28H36F4N2O6S/c1-41(37,38)34(40-26(36)28(30,31)32)25(35)22-14-21(19-5-6-19)24(15-23(22)29)39-20-4-2-13-33(17-20)16-18-7-11-27(12-8-18)9-3-10-27/h14-15,18-20H,2-13,16-17H2,1H3/t20-/m1/s1
• InChIKey: NXKCVIBSYPJJDV-HXUWFJFHSA-N
• XLogP: 5.33
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	5.33
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-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450819) is [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)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(CC3CCC4(CCC4)CC3)C2)cc1F.

What is the InChIKey of [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is NXKCVIBSYPJJDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36F4N2O6S/c1-41(37,38)34(40-26(36)28(30,31)32)25(35)22-14-21(19-5-6-19)24(15-23(22)29)39-20-4-2-13-33(17-20)16-18-7-11-27(12-8-18)9-3-10-27/h14-15,18-20H,2-13,16-17H2,1H3/t20-/m1/s1.

What are the key properties of [[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

[[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 604.66 g/mol, XLogP of 5.33, 7 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-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).