2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid

C34H39FN4O4 — CID 126582045

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid (PubChem CID 126582045) has the molecular formula C34H39FN4O4 and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid
• PubChem CID: 126582045
• Molecular Formula: C34H39FN4O4
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.30
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid
• SMILES: Cc1nc(CNCc2cocn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C34H39FN4O4/c1-23-29(18-31(40)41)33(39-15-13-34(2,3)14-16-39)32(30(38-23)20-36-19-27-21-42-22-37-27)25-6-10-28(11-7-25)43-17-12-24-4-8-26(35)9-5-24/h4-11,21-22,36H,12-20H2,1-3H3,(H,40,41)
• InChIKey: NEDUUQHETOTOSA-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid (CID 126582045) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid is Cc1nc(CNCc2cocn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

The InChIKey is NEDUUQHETOTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O4/c1-23-29(18-31(40)41)33(39-15-13-34(2,3)14-16-39)32(30(38-23)20-36-19-27-21-42-22-37-27)25-6-10-28(11-7-25)43-17-12-24-4-8-26(35)9-5-24/h4-11,21-22,36H,12-20H2,1-3H3,(H,40,41).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid has a molecular weight of 586.71 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 126582045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).