(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide

C29H36F3N3O3 — CID 118147935

About (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide

(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide (PubChem CID 118147935) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
• PubChem CID: 118147935
• Molecular Formula: C29H36F3N3O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC[C@H]4C(N)=O)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C29H36F3N3O3/c1-29(2,32)18-34-13-10-19(11-14-34)17-38-21-7-9-22(25(31)16-21)20-6-8-23(24(30)15-20)28(37)35-12-4-3-5-26(35)27(33)36/h6-9,15-16,19,26H,3-5,10-14,17-18H2,1-2H3,(H2,33,36)/t26-/m0/s1
• InChIKey: PEUGFTKDWSCWNU-SANMLTNESA-N
• XLogP: 4.95
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide (CID 118147935) is (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC[C@H]4C(N)=O)c(F)c3)c(F)c2)CC1.

What is the InChIKey of (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

The InChIKey is PEUGFTKDWSCWNU-SANMLTNESA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-29(2,32)18-34-13-10-19(11-14-34)17-38-21-7-9-22(25(31)16-21)20-6-8-23(24(30)15-20)28(37)35-12-4-3-5-26(35)27(33)36/h6-9,15-16,19,26H,3-5,10-14,17-18H2,1-2H3,(H2,33,36)/t26-/m0/s1.

What are the key properties of (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 118147935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).