(5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one

C22H22F6N2O2 — CID 162242834

About (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one

(5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one (PubChem CID 162242834) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one.

Molecular Properties

• Compound Name: (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
• PubChem CID: 162242834
• Molecular Formula: C22H22F6N2O2
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.16
• IUPAC Name: (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
• SMILES: C[C@H](CC(=O)CC(F)(F)F)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
• InChI: InChI=1S/C22H22F6N2O2/c1-14(11-16(31)12-21(23,24)25)15-5-7-17(8-6-15)32-18-9-10-30(13-18)20-4-2-3-19(29-20)22(26,27)28/h2-8,14,18H,9-13H2,1H3/t14-,18?/m1/s1
• InChIKey: ZWXWYACEXIPVJF-IKJXHCRLSA-N
• XLogP: 5.77
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?

The IUPAC name of (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one (CID 162242834) is (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one.

What is the SMILES notation for (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?

The canonical SMILES for (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one is C[C@H](CC(=O)CC(F)(F)F)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.

What is the InChIKey of (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?

The InChIKey is ZWXWYACEXIPVJF-IKJXHCRLSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c1-14(11-16(31)12-21(23,24)25)15-5-7-17(8-6-15)32-18-9-10-30(13-18)20-4-2-3-19(29-20)22(26,27)28/h2-8,14,18H,9-13H2,1H3/t14-,18?/m1/s1.

What are the key properties of (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?

(5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one has a molecular weight of 460.42 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one is sourced from PubChem (CID 162242834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).