1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide

C28H36F2N4O3 — CID 90016973

About 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide

1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide (PubChem CID 90016973) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
• PubChem CID: 90016973
• Molecular Formula: C28H36F2N4O3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C28H36F2N4O3/c1-28(2,30)18-33-11-7-19(8-12-33)17-37-22-4-6-25(32-16-22)21-3-5-23(24(29)15-21)27(36)34-13-9-20(10-14-34)26(31)35/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,31,35)
• InChIKey: VMWRUTAIYVUYLN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide (CID 90016973) is 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)c(F)c3)nc2)CC1.

What is the InChIKey of 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide?

The InChIKey is VMWRUTAIYVUYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-28(2,30)18-33-11-7-19(8-12-33)17-37-22-4-6-25(32-16-22)21-3-5-23(24(29)15-21)27(36)34-13-9-20(10-14-34)26(31)35/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,31,35).

What are the key properties of 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide?

1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 90016973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).