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

C36H38F3N5O5 — CID 44533806

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

ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44533806) has the molecular formula C36H38F3N5O5 and a molecular weight of 677.72 g/mol. Its IUPAC name is ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44533806
• Molecular Formula: C36H38F3N5O5
• Molecular Weight: 677.72 g/mol
• Exact Mass: 677.28
• IUPAC Name: ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2)Cc2cccnc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H37N5O3.C2HF3O2/c1-2-42-33(40)31-13-15-32(16-14-31)37-34(41)39(25-28-4-3-17-36-22-28)24-27-7-11-30(12-8-27)29-9-5-26(6-10-29)23-38-20-18-35-19-21-38;3-2(4,5)1(6)7/h3-17,22,35H,2,18-21,23-25H2,1H3,(H,37,41);(H,6,7)
• InChIKey: WBFQSZNYHNIUCV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.72
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid (CID 44533806) is ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2)Cc2cccnc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is WBFQSZNYHNIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3.C2HF3O2/c1-2-42-33(40)31-13-15-32(16-14-31)37-34(41)39(25-28-4-3-17-36-22-28)24-27-7-11-30(12-8-27)29-9-5-26(6-10-29)23-38-20-18-35-19-21-38;3-2(4,5)1(6)7/h3-17,22,35H,2,18-21,23-25H2,1H3,(H,37,41);(H,6,7).

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

ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 677.72 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).