N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

C26H28F2N6O3 — CID 134478140

About N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 134478140) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 134478140
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
• SMILES: [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccc4)CC3(F)F)n2)cc1NC(C)C
• InChI: InChI=1S/C26H28F2N6O3/c1-16(2)31-21-12-18(8-9-19(21)13-29)23-32-25(37-33-23)20-10-11-34(15-26(20,27)28)22(35)14-30-24(36)17-6-4-3-5-7-17/h3-9,12-13,16,20,29,31H,10-11,14-15H2,1-2H3,(H,30,36)/b29-13+
• InChIKey: YQYCGMWKQHLKTF-VFLNYLIXSA-N
• XLogP: 3.94
• TPSA: 124.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (CID 134478140) is N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccc4)CC3(F)F)n2)cc1NC(C)C.

What is the InChIKey of N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is YQYCGMWKQHLKTF-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-16(2)31-21-12-18(8-9-19(21)13-29)23-32-25(37-33-23)20-10-11-34(15-26(20,27)28)22(35)14-30-24(36)17-6-4-3-5-7-17/h3-9,12-13,16,20,29,31H,10-11,14-15H2,1-2H3,(H,30,36)/b29-13+.

What are the key properties of N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 510.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 134478140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).