2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C29H35FN4O4 — CID 142753266

About 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753266) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753266
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: Cc1ccc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)N[C@H]5CCC[C@H]5O)c(F)c4)CC3)nc2)o1
• InChI: InChI=1S/C29H35FN4O4/c1-19-7-10-27(38-19)21-17-31-29(32-18-21)34-13-11-20(12-14-34)4-3-15-37-22-8-9-23(24(30)16-22)28(36)33-25-5-2-6-26(25)35/h7-10,16-18,20,25-26,35H,2-6,11-15H2,1H3,(H,33,36)/t25-,26+/m0/s1
• InChIKey: AOCRYVZINAMRLN-IZZNHLLZSA-N
• XLogP: 4.90
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The IUPAC name of 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753266) is 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is Cc1ccc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)N[C@H]5CCC[C@H]5O)c(F)c4)CC3)nc2)o1.

What is the InChIKey of 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The InChIKey is AOCRYVZINAMRLN-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-19-7-10-27(38-19)21-17-31-29(32-18-21)34-13-11-20(12-14-34)4-3-15-37-22-8-9-23(24(30)16-22)28(36)33-25-5-2-6-26(25)35/h7-10,16-18,20,25-26,35H,2-6,11-15H2,1H3,(H,33,36)/t25-,26+/m0/s1.

What are the key properties of 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 522.62 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).