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

C31H38ClN3O4 — CID 146000221

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

(2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146000221) has the molecular formula C31H38ClN3O4 and a molecular weight of 552.12 g/mol. Its IUPAC name is (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146000221
• Molecular Formula: C31H38ClN3O4
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.26
• IUPAC Name: (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCc3ccccc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H38ClN3O4/c1-20-26(28(29(36)37)39-30(2,3)4)27(35-15-13-31(5,6)14-16-35)23(18-33-20)25-12-11-22(17-34-25)38-19-21-9-7-8-10-24(21)32/h7-12,17-18,28H,13-16,19H2,1-6H3,(H,36,37)/t28-/m0/s1
• InChIKey: ZRUQWOVFIWKLBV-NDEPHWFRSA-N
• XLogP: 7.25
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146000221) is (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCc3ccccc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZRUQWOVFIWKLBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38ClN3O4/c1-20-26(28(29(36)37)39-30(2,3)4)27(35-15-13-31(5,6)14-16-35)23(18-33-20)25-12-11-22(17-34-25)38-19-21-9-7-8-10-24(21)32/h7-12,17-18,28H,13-16,19H2,1-6H3,(H,36,37)/t28-/m0/s1.

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

(2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 552.12 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146000221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).