3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C33H49F2N3O3 — CID 21018583

About 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 21018583) has the molecular formula C33H49F2N3O3 and a molecular weight of 573.77 g/mol. Its IUPAC name is 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
• PubChem CID: 21018583
• Molecular Formula: C33H49F2N3O3
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.37
• IUPAC Name: 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)N1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C33H49F2N3O3/c1-31(2,3)37-16-13-26(27(20-37)25-12-11-24(34)19-28(25)35)29(39)36-17-14-33(15-18-36,23-9-7-6-8-10-23)21-38-30(40)41-22-32(38,4)5/h11-12,19,23,26-27H,6-10,13-18,20-22H2,1-5H3/t26?,27-/m1/s1
• InChIKey: OEVXDYULVBEGRQ-SSYAZFEXSA-N
• XLogP: 6.59
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 21018583) is 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CC(C)(C)N1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@@H](c2ccc(F)cc2F)C1.

What is the InChIKey of 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The InChIKey is OEVXDYULVBEGRQ-SSYAZFEXSA-N. The full InChI is InChI=1S/C33H49F2N3O3/c1-31(2,3)37-16-13-26(27(20-37)25-12-11-24(34)19-28(25)35)29(39)36-17-14-33(15-18-36,23-9-7-6-8-10-23)21-38-30(40)41-22-32(38,4)5/h11-12,19,23,26-27H,6-10,13-18,20-22H2,1-5H3/t26?,27-/m1/s1.

What are the key properties of 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 573.77 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 21018583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).