2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H41N3O4 — CID 118307860

About 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307860) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307860
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C34H41N3O4/c1-22-28(26-12-14-27(15-13-26)40-21-25-10-8-24(20-35)9-11-25)30(37-18-16-34(6,7)17-19-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-19,21H2,1-7H3,(H,38,39)
• InChIKey: AHALLOACASPFKQ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307860) is 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCc2ccc(C#N)cc2)cc1.

What is the InChIKey of 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AHALLOACASPFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-22-28(26-12-14-27(15-13-26)40-21-25-10-8-24(20-35)9-11-25)30(37-18-16-34(6,7)17-19-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-19,21H2,1-7H3,(H,38,39).

What are the key properties of 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.72 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).