N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C28H36F3NO5 — CID 11813359

IUPACN-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1c(C)c(C)c(OC)c(CC[C@@](C)(CC=O)O[C@H](c2ccccc2)[C@@H](C)NC(=O)C(F)(F)F)c1C
InChIInChI=1S/C28H36F3NO5/c1-17-18(2)24(36-7)22(19(3)23(17)35-6)13-14-27(5,15-16-33)37-25(21-11-9-8-10-12-21)20(4)32-26(34)28(29,30)31/h8-12,16,20,25H,13-15H2,1-7H3,(H,32,34)/t20-,25+,27+/m1/s1
InChIKeyGSSJTPZTWASDPY-RAHIQWLESA-N
MW523.59 g/mol
LogP5.73
Rot. Bonds12

About N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 11813359) has the molecular formula C28H36F3NO5 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID11813359
Molecular FormulaC28H36F3NO5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC NameN-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1c(C)c(C)c(OC)c(CC[C@@](C)(CC=O)O[C@H](c2ccccc2)[C@@H](C)NC(=O)C(F)(F)F)c1C
InChIInChI=1S/C28H36F3NO5/c1-17-18(2)24(36-7)22(19(3)23(17)35-6)13-14-27(5,15-16-33)37-25(21-11-9-8-10-12-21)20(4)32-26(34)28(29,30)31/h8-12,16,20,25H,13-15H2,1-7H3,(H,32,34)/t20-,25+,27+/m1/s1
InChIKeyGSSJTPZTWASDPY-RAHIQWLESA-N
XLogP5.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 11093220
2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide
CID 102123202
N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 100993402
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
CID 172811542
N-[(1S)-2-(benzylamino)-1-phenylethyl]-2,2,2-trifluoroacetamide
CID 130678853
4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide
CID 162648966
(3R)-3-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-phenylpropanoic acid
CID 11359377
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
N-[(2R)-1-anilinopropan-2-yl]-2,2,2-trifluoroacetamide
CID 57280852

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 11813359) is N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is COc1c(C)c(C)c(OC)c(CC[C@@](C)(CC=O)O[C@H](c2ccccc2)[C@@H](C)NC(=O)C(F)(F)F)c1C.
What is the InChIKey of N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GSSJTPZTWASDPY-RAHIQWLESA-N. The full InChI is InChI=1S/C28H36F3NO5/c1-17-18(2)24(36-7)22(19(3)23(17)35-6)13-14-27(5,15-16-33)37-25(21-11-9-8-10-12-21)20(4)32-26(34)28(29,30)31/h8-12,16,20,25H,13-15H2,1-7H3,(H,32,34)/t20-,25+,27+/m1/s1.
What are the key properties of N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 523.59 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-[(3S)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11813359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).