2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide

C21H27ClF3NO6 — CID 155228852

IUPAC2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide
SMILESC[C@@](O)(COC1CC(OC(F)(F)F)C1)[C@@H]1CC[C@@H](NC(=O)COc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H27ClF3NO6/c1-20(28,12-31-16-8-17(9-16)32-21(23,24)25)18-7-4-14(10-30-18)26-19(27)11-29-15-5-2-13(22)3-6-15/h2-3,5-6,14,16-18,28H,4,7-12H2,1H3,(H,26,27)/t14-,16?,17?,18+,20-/m1/s1
InChIKeyGBHSWGBNXWTUDT-IENKHFCQSA-N
MW481.90 g/mol
LogP3.22
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide

2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide (PubChem CID 155228852) has the molecular formula C21H27ClF3NO6 and a molecular weight of 481.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide
PubChem CID155228852
Molecular FormulaC21H27ClF3NO6
Molecular Weight481.90 g/mol
Exact Mass481.15
IUPAC Name2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide
SMILESC[C@@](O)(COC1CC(OC(F)(F)F)C1)[C@@H]1CC[C@@H](NC(=O)COc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H27ClF3NO6/c1-20(28,12-31-16-8-17(9-16)32-21(23,24)25)18-7-4-14(10-30-18)26-19(27)11-29-15-5-2-13(22)3-6-15/h2-3,5-6,14,16-18,28H,4,7-12H2,1H3,(H,26,27)/t14-,16?,17?,18+,20-/m1/s1
InChIKeyGBHSWGBNXWTUDT-IENKHFCQSA-N
XLogP3.22
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471
2-(4-chlorophenoxy)-N-(3-methylcyclopentyl)acetamide
CID 90888344
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-(4-chloro-3-fluorophenoxy)-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]acetamide
CID 139517499
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
CID 164785900
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-ethynylphenoxy)acetamide
CID 90446748
N-(6-methyloxan-3-yl)-2-phenoxyacetamide
CID 155627872
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide
CID 176735373
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide (CID 155228852) is 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide is C[C@@](O)(COC1CC(OC(F)(F)F)C1)[C@@H]1CC[C@@H](NC(=O)COc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide?
The InChIKey is GBHSWGBNXWTUDT-IENKHFCQSA-N. The full InChI is InChI=1S/C21H27ClF3NO6/c1-20(28,12-31-16-8-17(9-16)32-21(23,24)25)18-7-4-14(10-30-18)26-19(27)11-29-15-5-2-13(22)3-6-15/h2-3,5-6,14,16-18,28H,4,7-12H2,1H3,(H,26,27)/t14-,16?,17?,18+,20-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide?
2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide has a molecular weight of 481.90 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(3R,6S)-6-[(2R)-2-hydroxy-1-[3-(trifluoromethoxy)cyclobutyl]oxypropan-2-yl]oxan-3-yl]acetamide is sourced from PubChem (CID 155228852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).