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

C38H50FN3O6S — CID 126572040

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572040) has the molecular formula C38H50FN3O6S and a molecular weight of 695.90 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126572040
• Molecular Formula: C38H50FN3O6S
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.34
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(CN2CCS(=O)(=O)CC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H50FN3O6S/c1-26-32(35(36(43)44)48-37(2,3)4)34(42-18-16-38(5,6)17-19-42)33(31(40-26)25-41-20-23-49(45,46)24-21-41)28-9-13-30(14-10-28)47-22-15-27-7-11-29(39)12-8-27/h7-14,35H,15-25H2,1-6H3,(H,43,44)/t35-/m0/s1
• InChIKey: ZGRRVQCBLGDBBI-DHUJRADRSA-N
• XLogP: 6.62
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572040) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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 (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(CN2CCS(=O)(=O)CC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)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)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZGRRVQCBLGDBBI-DHUJRADRSA-N. The full InChI is InChI=1S/C38H50FN3O6S/c1-26-32(35(36(43)44)48-37(2,3)4)34(42-18-16-38(5,6)17-19-42)33(31(40-26)25-41-20-23-49(45,46)24-21-41)28-9-13-30(14-10-28)47-22-15-27-7-11-29(39)12-8-27/h7-14,35H,15-25H2,1-6H3,(H,43,44)/t35-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 695.90 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).