1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C32H37ClF3N3O4 — CID 22676586

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 22676586) has the molecular formula C32H37ClF3N3O4 and a molecular weight of 620.11 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 22676586
• Molecular Formula: C32H37ClF3N3O4
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.24
• IUPAC Name: 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H36ClN3O2.C2HF3O2/c1-36-29-14-8-26(9-15-29)23-34(30(35)32-28-12-10-27(31)11-13-28)19-5-18-33-20-16-25(17-21-33)22-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-15,25H,5,16-23H2,1H3,(H,32,35);(H,6,7)
• InChIKey: DYMWWBZCPCSXBF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 22676586) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is COc1ccc(CN(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is DYMWWBZCPCSXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2.C2HF3O2/c1-36-29-14-8-26(9-15-29)23-34(30(35)32-28-12-10-27(31)11-13-28)19-5-18-33-20-16-25(17-21-33)22-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-15,25H,5,16-23H2,1H3,(H,32,35);(H,6,7).

What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 620.11 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).