1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid

C27H32F5N3O5 — CID 171487661

About 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid

1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 171487661) has the molecular formula C27H32F5N3O5 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 171487661
• Molecular Formula: C27H32F5N3O5
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.23
• IUPAC Name: 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
• SMILES: COCc1ccc(CNC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31F2N3O3.C2HF3O2/c1-29(25(32)28-13-18-3-5-19(6-4-18)17-33-2)14-21-11-12-30(15-23(21)27)16-24(31)20-7-9-22(26)10-8-20;3-2(4,5)1(6)7/h3-10,21,23H,11-17H2,1-2H3,(H,28,32);(H,6,7)
• InChIKey: GOWMYVMVBWIZKR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid (CID 171487661) is 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid is COCc1ccc(CNC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid?

The InChIKey is GOWMYVMVBWIZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3.C2HF3O2/c1-29(25(32)28-13-18-3-5-19(6-4-18)17-33-2)14-21-11-12-30(15-23(21)27)16-24(31)20-7-9-22(26)10-8-20;3-2(4,5)1(6)7/h3-10,21,23H,11-17H2,1-2H3,(H,28,32);(H,6,7).

What are the key properties of 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid?

1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 573.56 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171487661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).