5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

C22H29BF3NO4 — CID 145329211

IUPAC5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESC=C(CCCCCC(C)=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C22H29BF3NO4/c1-15(8-4-3-5-9-16(2)28)18-11-6-10-17-14-19(23(30)31-21(17)18)27-20(29)12-7-13-22(24,25)26/h6,10-11,19,30H,1,3-5,7-9,12-14H2,2H3,(H,27,29)/t19-/m0/s1
InChIKeyZYFOUALBFAHZLS-IBGZPJMESA-N
MW439.28 g/mol
LogP4.41
Rot. Bonds11

About 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (PubChem CID 145329211) has the molecular formula C22H29BF3NO4 and a molecular weight of 439.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
PubChem CID145329211
Molecular FormulaC22H29BF3NO4
Molecular Weight439.28 g/mol
Exact Mass439.21
IUPAC Name5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESC=C(CCCCCC(C)=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C22H29BF3NO4/c1-15(8-4-3-5-9-16(2)28)18-11-6-10-17-14-19(23(30)31-21(17)18)27-20(29)12-7-13-22(24,25)26/h6,10-11,19,30H,1,3-5,7-9,12-14H2,2H3,(H,27,29)/t19-/m0/s1
InChIKeyZYFOUALBFAHZLS-IBGZPJMESA-N
XLogP4.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-Hydroxy-3-(4,4,4-trifluoro-butyrylamino)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 131749654
(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925419
(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925526
N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 90275187
N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide
CID 90275190
N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide
CID 123889147
(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739774
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
3-(3,3-Difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925421
Sodium;2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925483
2-Hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925484
(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925493

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The IUPAC name of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (CID 145329211) is 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.
What is the SMILES notation for 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The canonical SMILES for 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is C=C(CCCCCC(C)=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2.
What is the InChIKey of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The InChIKey is ZYFOUALBFAHZLS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29BF3NO4/c1-15(8-4-3-5-9-16(2)28)18-11-6-10-17-14-19(23(30)31-21(17)18)27-20(29)12-7-13-22(24,25)26/h6,10-11,19,30H,1,3-5,7-9,12-14H2,2H3,(H,27,29)/t19-/m0/s1.
What are the key properties of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide has a molecular weight of 439.28 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is sourced from PubChem (CID 145329211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).