[[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C27H27ClF7N3O6S — CID 141450899

About [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450899) has the molecular formula C27H27ClF7N3O6S and a molecular weight of 690.03 g/mol. Its IUPAC name is [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450899
• Molecular Formula: C27H27ClF7N3O6S
• Molecular Weight: 690.03 g/mol
• Exact Mass: 689.12
• IUPAC Name: [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CC1(C)CN(Cc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2C2CC2)CCC1Oc1cc(C(F)(F)F)c(Cl)cn1
• InChI: InChI=1S/C27H27ClF7N3O6S/c1-25(2)13-37(7-6-21(25)43-22-10-18(26(30,31)32)19(28)11-36-22)12-15-8-20(29)17(9-16(15)14-4-5-14)23(39)38(45(3,41)42)44-24(40)27(33,34)35/h8-11,14,21H,4-7,12-13H2,1-3H3
• InChIKey: HKYRQPYIUWAILF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 106.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.03
LogP ≤ 5	5.87
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 [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450899) is [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is CC1(C)CN(Cc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2C2CC2)CCC1Oc1cc(C(F)(F)F)c(Cl)cn1.

What is the InChIKey of [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is HKYRQPYIUWAILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF7N3O6S/c1-25(2)13-37(7-6-21(25)43-22-10-18(26(30,31)32)19(28)11-36-22)12-15-8-20(29)17(9-16(15)14-4-5-14)23(39)38(45(3,41)42)44-24(40)27(33,34)35/h8-11,14,21H,4-7,12-13H2,1-3H3.

What are the key properties of [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?

[[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 690.03 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).