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

C34H42FN3O5 — CID 135206422

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

2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206422) has the molecular formula C34H42FN3O5 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206422
• Molecular Formula: C34H42FN3O5
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.31
• IUPAC Name: 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C(N)=O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H42FN3O5/c1-21-26(30(32(40)41)43-33(2,3)4)29(38-18-16-34(5,6)17-19-38)27(28(37-21)31(36)39)23-9-13-25(14-10-23)42-20-15-22-7-11-24(35)12-8-22/h7-14,30H,15-20H2,1-6H3,(H2,36,39)(H,40,41)
• InChIKey: CKCNSFKTQAMZHW-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206422) is 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C(N)=O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is CKCNSFKTQAMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O5/c1-21-26(30(32(40)41)43-33(2,3)4)29(38-18-16-34(5,6)17-19-38)27(28(37-21)31(36)39)23-9-13-25(14-10-23)42-20-15-22-7-11-24(35)12-8-22/h7-14,30H,15-20H2,1-6H3,(H2,36,39)(H,40,41).

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

2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 591.72 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).