1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one

C26H20F5N5O2 — CID 143222830

About 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one

1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one (PubChem CID 143222830) has the molecular formula C26H20F5N5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one
• PubChem CID: 143222830
• Molecular Formula: C26H20F5N5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one
• SMILES: [H]/N=C(/c1ccc(-c2ccc(N3CCCCC3=O)cc2F)c(F)c1Nc1ccc2onc(N)c2c1)C(F)(F)F
• InChI: InChI=1S/C26H20F5N5O2/c27-19-12-14(36-10-2-1-3-21(36)37)5-6-15(19)16-7-8-17(24(32)26(29,30)31)23(22(16)28)34-13-4-9-20-18(11-13)25(33)35-38-20/h4-9,11-12,32,34H,1-3,10H2,(H2,33,35)/b32-24-
• InChIKey: SBGBRCJFIFKSQJ-TZHWMEPESA-N
• XLogP: 6.55
• TPSA: 108.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one?

The IUPAC name of 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one (CID 143222830) is 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one.

What is the SMILES notation for 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one?

The canonical SMILES for 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one is [H]/N=C(/c1ccc(-c2ccc(N3CCCCC3=O)cc2F)c(F)c1Nc1ccc2onc(N)c2c1)C(F)(F)F.

What is the InChIKey of 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one?

The InChIKey is SBGBRCJFIFKSQJ-TZHWMEPESA-N. The full InChI is InChI=1S/C26H20F5N5O2/c27-19-12-14(36-10-2-1-3-21(36)37)5-6-15(19)16-7-8-17(24(32)26(29,30)31)23(22(16)28)34-13-4-9-20-18(11-13)25(33)35-38-20/h4-9,11-12,32,34H,1-3,10H2,(H2,33,35)/b32-24-.

What are the key properties of 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one?

1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one has a molecular weight of 529.47 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(3-amino-1,2-benzoxazol-5-yl)amino]-2-fluoro-4-(2,2,2-trifluoroethanimidoyl)phenyl]-3-fluorophenyl]piperidin-2-one is sourced from PubChem (CID 143222830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).