ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate

C33H35FN4O4 — CID 67545862

About ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate

ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate (PubChem CID 67545862) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate
• PubChem CID: 67545862
• Molecular Formula: C33H35FN4O4
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.26
• IUPAC Name: ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1(C(C)(C)Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CCN(C(N)=O)CC1
• InChI: InChI=1S/C33H35FN4O4/c1-4-41-30(39)33(16-18-38(19-17-33)31(35)40)32(2,3)21-22-10-12-24(13-11-22)28-36-29(42-37-28)25-14-15-26(27(34)20-25)23-8-6-5-7-9-23/h5-15,20H,4,16-19,21H2,1-3H3,(H2,35,40)
• InChIKey: FFBVUMFZEZQNSU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 111.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate (CID 67545862) is ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1(C(C)(C)Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CCN(C(N)=O)CC1.

What is the InChIKey of ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate?

The InChIKey is FFBVUMFZEZQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-4-41-30(39)33(16-18-38(19-17-33)31(35)40)32(2,3)21-22-10-12-24(13-11-22)28-36-29(42-37-28)25-14-15-26(27(34)20-25)23-8-6-5-7-9-23/h5-15,20H,4,16-19,21H2,1-3H3,(H2,35,40).

What are the key properties of ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate?

ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-carbamoyl-4-[1-[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67545862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).