N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide

C27H39BF3NO4 — CID 145329218

About N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide

N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide (PubChem CID 145329218) has the molecular formula C27H39BF3NO4 and a molecular weight of 509.42 g/mol. Its IUPAC name is N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide.

Molecular Properties

• Compound Name: N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide
• PubChem CID: 145329218
• Molecular Formula: C27H39BF3NO4
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide
• SMILES: C=C(CCC(C)CCC(=O)CCC(C)C)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
• InChI: InChI=1S/C27H39BF3NO4/c1-18(2)10-14-22(33)15-12-19(3)11-13-20(4)23-8-5-7-21-17-24(28(35)36-26(21)23)32-25(34)9-6-16-27(29,30)31/h5,7-8,18-19,24,35H,4,6,9-17H2,1-3H3,(H,32,34)/t19?,24-/m0/s1
• InChIKey: RNXKEIHHEMKQSJ-WIIYFNMSSA-N
• XLogP: 6.07
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide?

The IUPAC name of N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide (CID 145329218) is N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide.

What is the SMILES notation for N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide?

The canonical SMILES for N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide is C=C(CCC(C)CCC(=O)CCC(C)C)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2.

What is the InChIKey of N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide?

The InChIKey is RNXKEIHHEMKQSJ-WIIYFNMSSA-N. The full InChI is InChI=1S/C27H39BF3NO4/c1-18(2)10-14-22(33)15-12-19(3)11-13-20(4)23-8-5-7-21-17-24(28(35)36-26(21)23)32-25(34)9-6-16-27(29,30)31/h5,7-8,18-19,24,35H,4,6,9-17H2,1-3H3,(H,32,34)/t19?,24-/m0/s1.

What are the key properties of N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide?

N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide has a molecular weight of 509.42 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide is sourced from PubChem (CID 145329218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).