(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid

C26H31Cl3N2O3 — CID 71072044

About (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid

(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid (PubChem CID 71072044) has the molecular formula C26H31Cl3N2O3 and a molecular weight of 525.90 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
• PubChem CID: 71072044
• Molecular Formula: C26H31Cl3N2O3
• Molecular Weight: 525.90 g/mol
• Exact Mass: 524.14
• IUPAC Name: (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C26H31Cl3N2O3/c27-22-4-2-1-3-19(22)15-25(26(32)33)31-13-7-18(8-14-31)17-30-11-9-20(10-12-30)34-21-5-6-23(28)24(29)16-21/h1-6,16,18,20,25H,7-15,17H2,(H,32,33)/t25-/m0/s1
• InChIKey: IUIGATKKQCOBAF-VWLOTQADSA-N
• XLogP: 5.90
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.90
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid (CID 71072044) is (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid is O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.

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

The InChIKey is IUIGATKKQCOBAF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31Cl3N2O3/c27-22-4-2-1-3-19(22)15-25(26(32)33)31-13-7-18(8-14-31)17-30-11-9-20(10-12-30)34-21-5-6-23(28)24(29)16-21/h1-6,16,18,20,25H,7-15,17H2,(H,32,33)/t25-/m0/s1.

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

(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 525.90 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 71072044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).