(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H38FN3O4 — CID 146281916

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146281916) has the molecular formula C27H38FN3O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146281916
• Molecular Formula: C27H38FN3O4
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.28
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCCF)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H38FN3O4/c1-18-22(24(25(32)33)35-26(2,3)4)23(31-13-10-27(5,6)11-14-31)20(17-29-18)21-9-8-19(16-30-21)34-15-7-12-28/h8-9,16-17,24H,7,10-15H2,1-6H3,(H,32,33)/t24-/m0/s1
• InChIKey: XHZDDPBHFHEDKD-DEOSSOPVSA-N
• XLogP: 5.76
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146281916) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCCF)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XHZDDPBHFHEDKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38FN3O4/c1-18-22(24(25(32)33)35-26(2,3)4)23(31-13-10-27(5,6)11-14-31)20(17-29-18)21-9-8-19(16-30-21)34-15-7-12-28/h8-9,16-17,24H,7,10-15H2,1-6H3,(H,32,33)/t24-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 487.62 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146281916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).