[3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C28H35F3N2O3 — CID 90017334

About [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 90017334) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
• PubChem CID: 90017334
• Molecular Formula: C28H35F3N2O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.26
• IUPAC Name: [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3F)c(F)c2)CC1
• InChI: InChI=1S/C28H35F3N2O3/c1-28(2,31)18-32-12-9-19(10-13-32)17-36-22-6-8-24(26(30)15-22)23-7-5-20(14-25(23)29)27(35)33-11-3-4-21(34)16-33/h5-8,14-15,19,21,34H,3-4,9-13,16-18H2,1-2H3/t21-/m1/s1
• InChIKey: ZTKVVWPGSZCYTI-OAQYLSRUSA-N
• XLogP: 5.07
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

The IUPAC name of [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 90017334) is [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3F)c(F)c2)CC1.

What is the InChIKey of [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

The InChIKey is ZTKVVWPGSZCYTI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-28(2,31)18-32-12-9-19(10-13-32)17-36-22-6-8-24(26(30)15-22)23-7-5-20(14-25(23)29)27(35)33-11-3-4-21(34)16-33/h5-8,14-15,19,21,34H,3-4,9-13,16-18H2,1-2H3/t21-/m1/s1.

What are the key properties of [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

[3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 90017334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).