1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid

C25H29F6N3O4 — CID 162318410

About 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 162318410) has the molecular formula C25H29F6N3O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 162318410
• Molecular Formula: C25H29F6N3O4
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.21
• IUPAC Name: 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ccc(CNC(=O)N(Cc2ccc(F)c(F)c2F)C2CCNCC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O2.C2HF3O2/c1-15(2)31-19-6-3-16(4-7-19)13-28-23(30)29(18-9-11-27-12-10-18)14-17-5-8-20(24)22(26)21(17)25;3-2(4,5)1(6)7/h3-8,15,18,27H,9-14H2,1-2H3,(H,28,30);(H,6,7)
• InChIKey: OROFDSQLPDTYQF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 162318410) is 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(CNC(=O)N(Cc2ccc(F)c(F)c2F)C2CCNCC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is OROFDSQLPDTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2.C2HF3O2/c1-15(2)31-19-6-3-16(4-7-19)13-28-23(30)29(18-9-11-27-12-10-18)14-17-5-8-20(24)22(26)21(17)25;3-2(4,5)1(6)7/h3-8,15,18,27H,9-14H2,1-2H3,(H,28,30);(H,6,7).

What are the key properties of 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?

1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 549.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162318410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).