4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

C25H35BF3NO4 — CID 145329357

About 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (PubChem CID 145329357) has the molecular formula C25H35BF3NO4 and a molecular weight of 481.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
• PubChem CID: 145329357
• Molecular Formula: C25H35BF3NO4
• Molecular Weight: 481.36 g/mol
• Exact Mass: 481.26
• IUPAC Name: 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
• SMILES: C=C(CCCCCC(=O)CCC(C)C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
• InChI: InChI=1S/C25H35BF3NO4/c1-17(2)12-13-20(31)10-6-4-5-8-18(3)21-11-7-9-19-16-22(26(33)34-24(19)21)30-23(32)14-15-25(27,28)29/h7,9,11,17,22,33H,3-6,8,10,12-16H2,1-2H3,(H,30,32)/t22-/m0/s1
• InChIKey: LKRYQUUWVPFKCJ-QFIPXVFZSA-N
• XLogP: 5.44
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?

The IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (CID 145329357) is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.

What is the SMILES notation for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?

The canonical SMILES for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is C=C(CCCCCC(=O)CCC(C)C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2.

What is the InChIKey of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?

The InChIKey is LKRYQUUWVPFKCJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35BF3NO4/c1-17(2)12-13-20(31)10-6-4-5-8-18(3)21-11-7-9-19-16-22(26(33)34-24(19)21)30-23(32)14-15-25(27,28)29/h7,9,11,17,22,33H,3-6,8,10,12-16H2,1-2H3,(H,30,32)/t22-/m0/s1.

What are the key properties of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?

4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide has a molecular weight of 481.36 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is sourced from PubChem (CID 145329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).