2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid

C39H41F2N5O4 — CID 159515565

About 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid

2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 159515565) has the molecular formula C39H41F2N5O4 and a molecular weight of 681.78 g/mol. Its IUPAC name is 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
• PubChem CID: 159515565
• Molecular Formula: C39H41F2N5O4
• Molecular Weight: 681.78 g/mol
• Exact Mass: 681.31
• IUPAC Name: 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
• SMILES: CC(C)(C#N)c1ccc2c(c1N)Cc1ccccc1-2.O=C(N[C@@H]1CCN(C2CCCCC2)C[C@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
• InChI: InChI=1S/C22H25F2N3O4.C17H16N2/c23-13-6-7-15(17(24)10-13)20-11-19(26-31-20)21(28)25-18-8-9-27(12-16(18)22(29)30)14-4-2-1-3-5-14;1-17(2,10-18)15-8-7-13-12-6-4-3-5-11(12)9-14(13)16(15)19/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H,25,28)(H,29,30);3-8H,9,19H2,1-2H3/t16-,18-;/m1./s1
• InChIKey: MBDNSTJFHKEMNO-PHJLCXHGSA-N
• XLogP: 7.10
• TPSA: 145.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.78
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?

The IUPAC name of 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (CID 159515565) is 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

What is the SMILES notation for 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?

The canonical SMILES for 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is CC(C)(C#N)c1ccc2c(c1N)Cc1ccccc1-2.O=C(N[C@@H]1CCN(C2CCCCC2)C[C@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1.

What is the InChIKey of 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?

The InChIKey is MBDNSTJFHKEMNO-PHJLCXHGSA-N. The full InChI is InChI=1S/C22H25F2N3O4.C17H16N2/c23-13-6-7-15(17(24)10-13)20-11-19(26-31-20)21(28)25-18-8-9-27(12-16(18)22(29)30)14-4-2-1-3-5-14;1-17(2,10-18)15-8-7-13-12-6-4-3-5-11(12)9-14(13)16(15)19/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H,25,28)(H,29,30);3-8H,9,19H2,1-2H3/t16-,18-;/m1./s1.

What are the key properties of 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?

2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 681.78 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-amino-9H-fluoren-2-yl)-2-methylpropanenitrile;(3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 159515565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).