2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide

C22H38F3NO7 — CID 59080406

IUPAC2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)C1NC(=O)C(F)(F)F
InChIInChI=1S/C22H38F3NO7/c1-4-6-7-8-9-10-15(30-3)11-13-31-19-17(26-21(29)22(23,24)25)20(32-12-5-2)33-16(14-27)18(19)28/h5,15-20,27-28H,2,4,6-14H2,1,3H3,(H,26,29)/t15-,16-,17?,18-,19-,20+/m1/s1
InChIKeyJBEPMFRUJWRRFK-OJTLSIKESA-N
MW485.54 g/mol
LogP2.46
Rot. Bonds16

About 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide

2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide (PubChem CID 59080406) has the molecular formula C22H38F3NO7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide
PubChem CID59080406
Molecular FormulaC22H38F3NO7
Molecular Weight485.54 g/mol
Exact Mass485.26
IUPAC Name2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)C1NC(=O)C(F)(F)F
InChIInChI=1S/C22H38F3NO7/c1-4-6-7-8-9-10-15(30-3)11-13-31-19-17(26-21(29)22(23,24)25)20(32-12-5-2)33-16(14-27)18(19)28/h5,15-20,27-28H,2,4,6-14H2,1,3H3,(H,26,29)/t15-,16-,17?,18-,19-,20+/m1/s1
InChIKeyJBEPMFRUJWRRFK-OJTLSIKESA-N
XLogP2.46
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-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
CID 59080405
potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774101
potassium;(2R,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774102
potassium;(2R,3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;methane;2-methylpropan-2-olate
CID 157173859
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139983493
benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate
CID 139895742
N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide
CID 71080226
[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 139901853
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595870
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate
CID 86628380
(3R)-N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 23628539

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide (CID 59080406) is 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide is C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)C1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide?
The InChIKey is JBEPMFRUJWRRFK-OJTLSIKESA-N. The full InChI is InChI=1S/C22H38F3NO7/c1-4-6-7-8-9-10-15(30-3)11-13-31-19-17(26-21(29)22(23,24)25)20(32-12-5-2)33-16(14-27)18(19)28/h5,15-20,27-28H,2,4,6-14H2,1,3H3,(H,26,29)/t15-,16-,17?,18-,19-,20+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide has a molecular weight of 485.54 g/mol, XLogP of 2.46, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide is sourced from PubChem (CID 59080406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).