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

C34H41F3N2O4 — CID 118307808

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307808) has the molecular formula C34H41F3N2O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307808
• Molecular Formula: C34H41F3N2O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2cc(F)c(F)cc2F)cc1
• InChI: InChI=1S/C34H41F3N2O4/c1-20-28(22-8-10-24(11-9-22)42-17-12-23-18-26(36)27(37)19-25(23)35)30(39-15-13-34(6,7)14-16-39)29(21(2)38-20)31(32(40)41)43-33(3,4)5/h8-11,18-19,31H,12-17H2,1-7H3,(H,40,41)/t31-/m0/s1
• InChIKey: GONVFCZHFBKNNY-HKBQPEDESA-N
• XLogP: 7.97
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307808) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2cc(F)c(F)cc2F)cc1.

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

The InChIKey is GONVFCZHFBKNNY-HKBQPEDESA-N. The full InChI is InChI=1S/C34H41F3N2O4/c1-20-28(22-8-10-24(11-9-22)42-17-12-23-18-26(36)27(37)19-25(23)35)30(39-15-13-34(6,7)14-16-39)29(21(2)38-20)31(32(40)41)43-33(3,4)5/h8-11,18-19,31H,12-17H2,1-7H3,(H,40,41)/t31-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 598.71 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,4,5-trifluorophenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).