methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine

C30H37F2N5O4 — CID 172742528

About methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine

methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine (PubChem CID 172742528) has the molecular formula C30H37F2N5O4 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine.

Molecular Properties

• Compound Name: methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
• PubChem CID: 172742528
• Molecular Formula: C30H37F2N5O4
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
• SMILES: COC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.NCCc1ccccn1
• InChI: InChI=1S/C23H27F2N3O4.C7H10N2/c1-31-23(30)17-13-28(15-5-3-2-4-6-15)10-9-19(17)26-22(29)20-12-21(32-27-20)16-8-7-14(24)11-18(16)25;8-5-4-7-3-1-2-6-9-7/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,29);1-3,6H,4-5,8H2/t17-,19-;/m1./s1
• InChIKey: JHENGLNHCHOTMU-POCMBTLOSA-N
• XLogP: 4.13
• TPSA: 123.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine?

The IUPAC name of methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine (CID 172742528) is methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine.

What is the SMILES notation for methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine?

The canonical SMILES for methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine is COC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.NCCc1ccccn1.

What is the InChIKey of methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine?

The InChIKey is JHENGLNHCHOTMU-POCMBTLOSA-N. The full InChI is InChI=1S/C23H27F2N3O4.C7H10N2/c1-31-23(30)17-13-28(15-5-3-2-4-6-15)10-9-19(17)26-22(29)20-12-21(32-27-20)16-8-7-14(24)11-18(16)25;8-5-4-7-3-1-2-6-9-7/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,29);1-3,6H,4-5,8H2/t17-,19-;/m1./s1.

What are the key properties of methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine?

methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine has a molecular weight of 569.65 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine is sourced from PubChem (CID 172742528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).