[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone

C29H39FN2O4 — CID 123473822

About [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone

[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone (PubChem CID 123473822) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 123473822
• Molecular Formula: C29H39FN2O4
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
• SMILES: COC(O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
• InChI: InChI=1S/C29H39FN2O4/c1-29(2,30)20-31-17-14-21(15-18-31)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)27(33)32-16-4-5-26(32)28(34)35-3/h6-13,21,26,28,34H,4-5,14-20H2,1-3H3
• InChIKey: RQOUVHBSGLSINX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone (CID 123473822) is [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone is COC(O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1.

What is the InChIKey of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is RQOUVHBSGLSINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-29(2,30)20-31-17-14-21(15-18-31)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)27(33)32-16-4-5-26(32)28(34)35-3/h6-13,21,26,28,34H,4-5,14-20H2,1-3H3.

What are the key properties of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone?

[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 498.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123473822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).