(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid

C28H33Cl2N3O3 — CID 71072067

About (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid

(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid (PubChem CID 71072067) has the molecular formula C28H33Cl2N3O3 and a molecular weight of 530.50 g/mol. Its IUPAC name is (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
• PubChem CID: 71072067
• Molecular Formula: C28H33Cl2N3O3
• Molecular Weight: 530.50 g/mol
• Exact Mass: 529.19
• IUPAC Name: (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
• SMILES: Cc1c(OC2CCN(CC3CCN([C@@H](Cc4cccc(C#N)c4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
• InChI: InChI=1S/C28H33Cl2N3O3/c1-19-26(6-5-24(29)27(19)30)36-23-9-11-32(12-10-23)18-20-7-13-33(14-8-20)25(28(34)35)16-21-3-2-4-22(15-21)17-31/h2-6,15,20,23,25H,7-14,16,18H2,1H3,(H,34,35)/t25-/m0/s1
• InChIKey: YQBWGUAKBNZVAD-VWLOTQADSA-N
• XLogP: 5.42
• TPSA: 76.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid?

The IUPAC name of (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid (CID 71072067) is (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid is Cc1c(OC2CCN(CC3CCN([C@@H](Cc4cccc(C#N)c4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.

What is the InChIKey of (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid?

The InChIKey is YQBWGUAKBNZVAD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3/c1-19-26(6-5-24(29)27(19)30)36-23-9-11-32(12-10-23)18-20-7-13-33(14-8-20)25(28(34)35)16-21-3-2-4-22(15-21)17-31/h2-6,15,20,23,25H,7-14,16,18H2,1H3,(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid?

(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 530.50 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 71072067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).