3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid

C27H26F6N4O3 — CID 11497831

About 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid

3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 11497831) has the molecular formula C27H26F6N4O3 and a molecular weight of 568.52 g/mol. Its IUPAC name is 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 11497831
• Molecular Formula: C27H26F6N4O3
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.19
• IUPAC Name: 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(NC(Cc1cn(Cc2ccccc2)cn1)C(=O)O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H26F6N4O3/c28-26(29,30)19-10-20(27(31,32)33)12-22(11-19)37-8-6-18(7-9-37)24(38)35-23(25(39)40)13-21-15-36(16-34-21)14-17-4-2-1-3-5-17/h1-5,10-12,15-16,18,23H,6-9,13-14H2,(H,35,38)(H,39,40)
• InChIKey: UWIFFPPJUHPPQA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid (CID 11497831) is 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid is O=C(NC(Cc1cn(Cc2ccccc2)cn1)C(=O)O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is UWIFFPPJUHPPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O3/c28-26(29,30)19-10-20(27(31,32)33)12-22(11-19)37-8-6-18(7-9-37)24(38)35-23(25(39)40)13-21-15-36(16-34-21)14-17-4-2-1-3-5-17/h1-5,10-12,15-16,18,23H,6-9,13-14H2,(H,35,38)(H,39,40).

What are the key properties of 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 568.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11497831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).