4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid

C34H42Cl2N6O4 — CID 146241423

About 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid

4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid (PubChem CID 146241423) has the molecular formula C34H42Cl2N6O4 and a molecular weight of 669.65 g/mol. Its IUPAC name is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid
• PubChem CID: 146241423
• Molecular Formula: C34H42Cl2N6O4
• Molecular Weight: 669.65 g/mol
• Exact Mass: 668.26
• IUPAC Name: 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(C)C(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C34H42Cl2N6O4/c1-23(34(44)45)5-8-40-11-13-42(14-12-40)32-4-3-30(21-38-32)46-33-16-26(15-31(39-33)27-17-28(35)19-29(36)18-27)22-41-9-6-25(7-10-41)20-37-24(2)43/h3-4,15-19,21,23,25H,5-14,20,22H2,1-2H3,(H,37,43)(H,44,45)
• InChIKey: CSSLXMCVNNKBHV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid?

The IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid (CID 146241423) is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid.

What is the SMILES notation for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid?

The canonical SMILES for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(C)C(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid?

The InChIKey is CSSLXMCVNNKBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2N6O4/c1-23(34(44)45)5-8-40-11-13-42(14-12-40)32-4-3-30(21-38-32)46-33-16-26(15-31(39-33)27-17-28(35)19-29(36)18-27)22-41-9-6-25(7-10-41)20-37-24(2)43/h3-4,15-19,21,23,25H,5-14,20,22H2,1-2H3,(H,37,43)(H,44,45).

What are the key properties of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid?

4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid has a molecular weight of 669.65 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 146241423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).