N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide

C18H32F3NO4 — CID 88719743

IUPACN-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCCCCC[C@@]1(O)C[C@H](NC(=O)C(F)(F)F)[C@](O)(CCCCC)[C@@H](C)O1
InChIInChI=1S/C18H32F3NO4/c1-4-6-8-10-16(24)12-14(22-15(23)18(19,20)21)17(25,13(3)26-16)11-9-7-5-2/h13-14,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14+,16+,17+/m1/s1
InChIKeyAQBXUUYEFSVVOB-OHFALNGGSA-N
MW383.45 g/mol
LogP3.42
Rot. Bonds9

About N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88719743) has the molecular formula C18H32F3NO4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID88719743
Molecular FormulaC18H32F3NO4
Molecular Weight383.45 g/mol
Exact Mass383.23
IUPAC NameN-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCCCCC[C@@]1(O)C[C@H](NC(=O)C(F)(F)F)[C@](O)(CCCCC)[C@@H](C)O1
InChIInChI=1S/C18H32F3NO4/c1-4-6-8-10-16(24)12-14(22-15(23)18(19,20)21)17(25,13(3)26-16)11-9-7-5-2/h13-14,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14+,16+,17+/m1/s1
InChIKeyAQBXUUYEFSVVOB-OHFALNGGSA-N
XLogP3.42
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-ethyl-3-methyl-2-tetradecyloxirane-2-carboxamide
CID 20511389
N-(4-butylcyclohexyl)-2,2,2-trifluoroacetamide
CID 139316363
N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 86750394
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-6-hydroxy-3-methoxy-2,3-dimethyloxan-4-yl]acetamide
CID 88768393
N-[(6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;undecane
CID 91305899
(2R)-2-hexadecyl-2,4-dimethyloxetane
CID 11638167
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
N-(3-ethyl-2-methylcyclopentyl)-2,2,2-trifluoroacetamide
CID 64914468
N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88767486
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
azane;2,3-dimethyl-2-octadecyloxirane;hydrochloride
CID 175468906

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88719743) is N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide is CCCCC[C@@]1(O)C[C@H](NC(=O)C(F)(F)F)[C@](O)(CCCCC)[C@@H](C)O1.
What is the InChIKey of N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AQBXUUYEFSVVOB-OHFALNGGSA-N. The full InChI is InChI=1S/C18H32F3NO4/c1-4-6-8-10-16(24)12-14(22-15(23)18(19,20)21)17(25,13(3)26-16)11-9-7-5-2/h13-14,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14+,16+,17+/m1/s1.
What are the key properties of N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 383.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88719743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).