4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide

C32H38F2N6O4 — CID 59651081

About 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide

4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide (PubChem CID 59651081) has the molecular formula C32H38F2N6O4 and a molecular weight of 608.69 g/mol. Its IUPAC name is 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
• PubChem CID: 59651081
• Molecular Formula: C32H38F2N6O4
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.29
• IUPAC Name: 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
• SMILES: O=C(NCCCCCCNC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)N1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C32H38F2N6O4/c33-23-5-7-25-27(19-23)43-37-29(25)21-9-15-39(16-10-21)31(41)35-13-3-1-2-4-14-36-32(42)40-17-11-22(12-18-40)30-26-8-6-24(34)20-28(26)44-38-30/h5-8,19-22H,1-4,9-18H2,(H,35,41)(H,36,42)
• InChIKey: HSPSSKHUFSHXBQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The IUPAC name of 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide (CID 59651081) is 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The canonical SMILES for 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide is O=C(NCCCCCCNC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)N1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The InChIKey is HSPSSKHUFSHXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O4/c33-23-5-7-25-27(19-23)43-37-29(25)21-9-15-39(16-10-21)31(41)35-13-3-1-2-4-14-36-32(42)40-17-11-22(12-18-40)30-26-8-6-24(34)20-28(26)44-38-30/h5-8,19-22H,1-4,9-18H2,(H,35,41)(H,36,42).

What are the key properties of 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide is sourced from PubChem (CID 59651081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).