3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C31H46FN3O3 — CID 58601313

About 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 58601313) has the molecular formula C31H46FN3O3 and a molecular weight of 527.73 g/mol. Its IUPAC name is 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
• PubChem CID: 58601313
• Molecular Formula: C31H46FN3O3
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.35
• IUPAC Name: 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
• SMILES: CC(C)N1CC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C31H46FN3O3/c1-22(2)34-18-26(23-10-12-25(32)13-11-23)27(19-34)28(36)33-16-14-31(15-17-33,24-8-6-5-7-9-24)20-35-29(37)38-21-30(35,3)4/h10-13,22,24,26-27H,5-9,14-21H2,1-4H3/t26-,27?/m0/s1
• InChIKey: HOTHAIJMNVCSRE-QBHOUYDASA-N
• XLogP: 5.67
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 58601313) is 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CC(C)N1CC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The InChIKey is HOTHAIJMNVCSRE-QBHOUYDASA-N. The full InChI is InChI=1S/C31H46FN3O3/c1-22(2)34-18-26(23-10-12-25(32)13-11-23)27(19-34)28(36)33-16-14-31(15-17-33,24-8-6-5-7-9-24)20-35-29(37)38-21-30(35,3)4/h10-13,22,24,26-27H,5-9,14-21H2,1-4H3/t26-,27?/m0/s1.

What are the key properties of 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 527.73 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-cyclohexyl-1-[(4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58601313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).