1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

C32H36F5N3O4 — CID 22676562

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676562) has the molecular formula C32H36F5N3O4 and a molecular weight of 621.65 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 22676562
• Molecular Formula: C32H36F5N3O4
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.26
• IUPAC Name: 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2c(F)cccc2F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H35F2N3O2.C2HF3O2/c1-37-26-13-11-25(12-14-26)33-30(36)35(22-27-28(31)9-5-10-29(27)32)18-6-17-34-19-15-24(16-20-34)21-23-7-3-2-4-8-23;3-2(4,5)1(6)7/h2-5,7-14,24H,6,15-22H2,1H3,(H,33,36);(H,6,7)
• InChIKey: ADEYEULVLIWLIQ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	6.99
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]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 22676562) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2c(F)cccc2F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is ADEYEULVLIWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O2.C2HF3O2/c1-37-26-13-11-25(12-14-26)33-30(36)35(22-27-28(31)9-5-10-29(27)32)18-6-17-34-19-15-24(16-20-34)21-23-7-3-2-4-8-23;3-2(4,5)1(6)7/h2-5,7-14,24H,6,15-22H2,1H3,(H,33,36);(H,6,7).

What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 621.65 g/mol, XLogP of 6.99, 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]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).