3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid

C33H39Cl2N5O4 — CID 146241968

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

3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 146241968) has the molecular formula C33H39Cl2N5O4 and a molecular weight of 640.61 g/mol. Its IUPAC name is 3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
• PubChem CID: 146241968
• Molecular Formula: C33H39Cl2N5O4
• Molecular Weight: 640.61 g/mol
• Exact Mass: 639.24
• IUPAC Name: 3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(=O)O)CC4)nc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C33H39Cl2N5O4/c1-23(41)36-20-24-4-7-39(8-5-24)22-25-14-26(27-16-28(34)19-29(35)17-27)18-31(15-25)44-30-2-3-32(37-21-30)40-12-10-38(11-13-40)9-6-33(42)43/h2-3,14-19,21,24H,4-13,20,22H2,1H3,(H,36,41)(H,42,43)
• InChIKey: INIFTEFZBYVVRK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid (CID 146241968) is 3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid.

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

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

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

The InChIKey is INIFTEFZBYVVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O4/c1-23(41)36-20-24-4-7-39(8-5-24)22-25-14-26(27-16-28(34)19-29(35)17-27)18-31(15-25)44-30-2-3-32(37-21-30)40-12-10-38(11-13-40)9-6-33(42)43/h2-3,14-19,21,24H,4-13,20,22H2,1H3,(H,36,41)(H,42,43).

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

3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 640.61 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146241968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).