ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid

C42H48F3N5O5 — CID 44533787

About ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid

ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44533787) has the molecular formula C42H48F3N5O5 and a molecular weight of 759.87 g/mol. Its IUPAC name is ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44533787
• Molecular Formula: C42H48F3N5O5
• Molecular Weight: 759.87 g/mol
• Exact Mass: 759.36
• IUPAC Name: ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(-c3cccc(CN4CCNCC4)c3)cc2)C2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H47N5O3.C2HF3O2/c1-2-48-39(46)35-15-17-37(18-16-35)42-40(47)45(38-19-23-43(24-20-38)28-31-7-4-3-5-8-31)30-32-11-13-34(14-12-32)36-10-6-9-33(27-36)29-44-25-21-41-22-26-44;3-2(4,5)1(6)7/h3-18,27,38,41H,2,19-26,28-30H2,1H3,(H,42,47);(H,6,7)
• InChIKey: JAWGMRHFHXUCML-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.87
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid (CID 44533787) is ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(-c3cccc(CN4CCNCC4)c3)cc2)C2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is JAWGMRHFHXUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O3.C2HF3O2/c1-2-48-39(46)35-15-17-37(18-16-35)42-40(47)45(38-19-23-43(24-20-38)28-31-7-4-3-5-8-31)30-32-11-13-34(14-12-32)36-10-6-9-33(27-36)29-44-25-21-41-22-26-44;3-2(4,5)1(6)7/h3-18,27,38,41H,2,19-26,28-30H2,1H3,(H,42,47);(H,6,7).

What are the key properties of ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid?

ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 759.87 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).