1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid

C45H48F3N5O4 — CID 44533789

About 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid

1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44533789) has the molecular formula C45H48F3N5O4 and a molecular weight of 779.90 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44533789
• Molecular Formula: C45H48F3N5O4
• Molecular Weight: 779.90 g/mol
• Exact Mass: 779.37
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H47N5O2.C2HF3O2/c49-43(45-39-18-20-42(21-19-39)50-41-12-5-2-6-13-41)48(40-22-26-46(27-23-40)31-34-8-3-1-4-9-34)33-35-14-16-37(17-15-35)38-11-7-10-36(30-38)32-47-28-24-44-25-29-47;3-2(4,5)1(6)7/h1-21,30,40,44H,22-29,31-33H2,(H,45,49);(H,6,7)
• InChIKey: ALGVPZQPNDOSDA-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.90
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 44533789) is 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is ALGVPZQPNDOSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5O2.C2HF3O2/c49-43(45-39-18-20-42(21-19-39)50-41-12-5-2-6-13-41)48(40-22-26-46(27-23-40)31-34-8-3-1-4-9-34)33-35-14-16-37(17-15-35)38-11-7-10-36(30-38)32-47-28-24-44-25-29-47;3-2(4,5)1(6)7/h1-21,30,40,44H,22-29,31-33H2,(H,45,49);(H,6,7).

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

1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 779.90 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).