2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid

C42H54Cl2F6N8O7 — CID 142779246

About 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid

2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 142779246) has the molecular formula C42H54Cl2F6N8O7 and a molecular weight of 967.84 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
• PubChem CID: 142779246
• Molecular Formula: C42H54Cl2F6N8O7
• Molecular Weight: 967.84 g/mol
• Exact Mass: 966.34
• IUPAC Name: 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
• SMILES: Nc1c(Cl)cc(CC(OC(Cc2cc(Cl)c(N)c(C(F)(F)F)c2)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C42H54Cl2F6N8O7/c43-31-19-25(17-29(37(31)51)41(45,46)47)21-33(39(63)57-13-9-55(10-14-57)27-1-5-53(6-2-27)23-35(59)60)65-34(22-26-18-30(42(48,49)50)38(52)32(44)20-26)40(64)58-15-11-56(12-16-58)28-3-7-54(8-4-28)24-36(61)62/h17-20,27-28,33-34H,1-16,21-24,51-52H2,(H,59,60)(H,61,62)
• InChIKey: NYLQXVHQSCKTHL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 189.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.84
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid (CID 142779246) is 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid is Nc1c(Cl)cc(CC(OC(Cc2cc(Cl)c(N)c(C(F)(F)F)c2)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?

The InChIKey is NYLQXVHQSCKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54Cl2F6N8O7/c43-31-19-25(17-29(37(31)51)41(45,46)47)21-33(39(63)57-13-9-55(10-14-57)27-1-5-53(6-2-27)23-35(59)60)65-34(22-26-18-30(42(48,49)50)38(52)32(44)20-26)40(64)58-15-11-56(12-16-58)28-3-7-54(8-4-28)24-36(61)62/h17-20,27-28,33-34H,1-16,21-24,51-52H2,(H,59,60)(H,61,62).

What are the key properties of 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?

2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 967.84 g/mol, XLogP of 4.12, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 142779246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).