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

C32H38F3N3O4 — CID 135206785

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206785) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206785
• Molecular Formula: C32H38F3N3O4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.28
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCc3cc(F)c(F)cc3F)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H38F3N3O4/c1-19-27(29(30(39)40)42-31(2,3)4)28(38-12-10-32(5,6)11-13-38)22(18-36-19)26-8-7-21(17-37-26)41-14-9-20-15-24(34)25(35)16-23(20)33/h7-8,15-18,29H,9-14H2,1-6H3,(H,39,40)/t29-/m0/s1
• InChIKey: RZGJSBDPNPLLBV-LJAQVGFWSA-N
• XLogP: 7.06
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206785) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCc3cc(F)c(F)cc3F)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)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RZGJSBDPNPLLBV-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c1-19-27(29(30(39)40)42-31(2,3)4)28(38-12-10-32(5,6)11-13-38)22(18-36-19)26-8-7-21(17-37-26)41-14-9-20-15-24(34)25(35)16-23(20)33/h7-8,15-18,29H,9-14H2,1-6H3,(H,39,40)/t29-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 585.67 g/mol, XLogP of 7.06, 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)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).