N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide

C13H23F3N2O3 — CID 162387244

IUPACN-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-2-3-4-5-6-7-11(20)18-9(8-10(17)19)12(21)13(14,15)16/h9,12,21H,2-8H2,1H3,(H2,17,19)(H,18,20)/t9-,12?/m1/s1
InChIKeyAGPQPEKOKSWOKG-PKEIRNPWSA-N
MW312.33 g/mol
LogP1.63
Rot. Bonds10

About N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide

N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide (PubChem CID 162387244) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide.

Molecular Properties

Compound NameN-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide
PubChem CID162387244
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC NameN-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-2-3-4-5-6-7-11(20)18-9(8-10(17)19)12(21)13(14,15)16/h9,12,21H,2-8H2,1H3,(H2,17,19)(H,18,20)/t9-,12?/m1/s1
InChIKeyAGPQPEKOKSWOKG-PKEIRNPWSA-N
XLogP1.63
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-amino-2-(ethylamino)-1,1,1-trifluoro-5-oxopentan-3-yl]octanamide
CID 166884715
(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide
CID 170222496
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid
CID 173356009
(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
CID 166884598
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
N-(5-amino-4,5-dimethylhexan-3-yl)docosanamide
CID 175181589
N-(4-amino-5,6-dihydroxyhexan-3-yl)hexadecanamide
CID 175534161
N-(1-hydroxybutyl)decanamide
CID 87762139
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide?
The IUPAC name of N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide (CID 162387244) is N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide.
What is the SMILES notation for N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide?
The canonical SMILES for N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(O)C(F)(F)F.
What is the InChIKey of N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide?
The InChIKey is AGPQPEKOKSWOKG-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-2-3-4-5-6-7-11(20)18-9(8-10(17)19)12(21)13(14,15)16/h9,12,21H,2-8H2,1H3,(H2,17,19)(H,18,20)/t9-,12?/m1/s1.
What are the key properties of N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide?
N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide has a molecular weight of 312.33 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide is sourced from PubChem (CID 162387244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).