1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid

C41H49F3N4O3 — CID 44534945

About 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid

1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44534945) has the molecular formula C41H49F3N4O3 and a molecular weight of 702.86 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44534945
• Molecular Formula: C41H49F3N4O3
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.38
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNCc1cccc(-c2ccccc2CN(C(=O)NCCc2ccccc2)C2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H48N4O.C2HF3O2/c1-31(2)27-40-28-34-16-11-18-35(26-34)38-19-10-9-17-36(38)30-43(39(44)41-23-20-32-12-5-3-6-13-32)37-21-24-42(25-22-37)29-33-14-7-4-8-15-33;3-2(4,5)1(6)7/h3-19,26,31,37,40H,20-25,27-30H2,1-2H3,(H,41,44);(H,6,7)
• InChIKey: ZLIVEGXQEKVHHR-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid (CID 44534945) is 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid is CC(C)CNCc1cccc(-c2ccccc2CN(C(=O)NCCc2ccccc2)C2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is ZLIVEGXQEKVHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O.C2HF3O2/c1-31(2)27-40-28-34-16-11-18-35(26-34)38-19-10-9-17-36(38)30-43(39(44)41-23-20-32-12-5-3-6-13-32)37-21-24-42(25-22-37)29-33-14-7-4-8-15-33;3-2(4,5)1(6)7/h3-19,26,31,37,40H,20-25,27-30H2,1-2H3,(H,41,44);(H,6,7).

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

1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 702.86 g/mol, XLogP of 8.15, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).