4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid

C30H30F3N3O5 — CID 25118654

About 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 25118654) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 25118654
• Molecular Formula: C30H30F3N3O5
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(C2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C30H30F3N3O5/c31-30(32,33)25-24(35-27(41-25)20-4-2-1-3-5-20)26(37)34-23-12-10-18(11-13-23)19-14-16-36(17-15-19)28(38)21-6-8-22(9-7-21)29(39)40/h1-5,10-13,19,21-22H,6-9,14-17H2,(H,34,37)(H,39,40)
• InChIKey: MARFUFVBECBSBC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 25118654) is 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(C2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F.

What is the InChIKey of 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is MARFUFVBECBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c31-30(32,33)25-24(35-27(41-25)20-4-2-1-3-5-20)26(37)34-23-12-10-18(11-13-23)19-14-16-36(17-15-19)28(38)21-6-8-22(9-7-21)29(39)40/h1-5,10-13,19,21-22H,6-9,14-17H2,(H,34,37)(H,39,40).

What are the key properties of 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25118654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).