(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H35F4N3O4 — CID 146277361

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277361) has the molecular formula C27H35F4N3O4 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277361
• Molecular Formula: C27H35F4N3O4
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.26
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OCCC(F)(F)F)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H35F4N3O4/c1-16-20(22(24(35)36)38-25(2,3)4)21(34-10-7-26(5,6)8-11-34)18(15-32-16)17-13-19(28)23(33-14-17)37-12-9-27(29,30)31/h13-15,22H,7-12H2,1-6H3,(H,35,36)/t22-/m0/s1
• InChIKey: OKZNEOUGMRXHHK-QFIPXVFZSA-N
• XLogP: 6.49
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277361) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-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)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OCCC(F)(F)F)c(F)c2)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)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OKZNEOUGMRXHHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35F4N3O4/c1-16-20(22(24(35)36)38-25(2,3)4)21(34-10-7-26(5,6)8-11-34)18(15-32-16)17-13-19(28)23(33-14-17)37-12-9-27(29,30)31/h13-15,22H,7-12H2,1-6H3,(H,35,36)/t22-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 541.59 g/mol, XLogP of 6.49, 8 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)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).