2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide

C21H28F3NO4 — CID 86628465

IUPAC2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide
SMILESCCCC(O)(C#Cc1cc(C(O)CCNC(=O)C(F)(F)F)ccc1OC)CCC
InChIInChI=1S/C21H28F3NO4/c1-4-10-20(28,11-5-2)12-8-16-14-15(6-7-18(16)29-3)17(26)9-13-25-19(27)21(22,23)24/h6-7,14,17,26,28H,4-5,9-11,13H2,1-3H3,(H,25,27)
InChIKeyGTPCFEIPGQMUDB-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.48
Rot. Bonds9

About 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide

2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide (PubChem CID 86628465) has the molecular formula C21H28F3NO4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide
PubChem CID86628465
Molecular FormulaC21H28F3NO4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide
SMILESCCCC(O)(C#Cc1cc(C(O)CCNC(=O)C(F)(F)F)ccc1OC)CCC
InChIInChI=1S/C21H28F3NO4/c1-4-10-20(28,11-5-2)12-8-16-14-15(6-7-18(16)29-3)17(26)9-13-25-19(27)21(22,23)24/h6-7,14,17,26,28H,4-5,9-11,13H2,1-3H3,(H,25,27)
InChIKeyGTPCFEIPGQMUDB-UHFFFAOYSA-N
XLogP3.48
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide
CID 87519595
N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 86628462
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 87519043
2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
CID 87084540
N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 87600220
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 87082531
2,2,2-trifluoro-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
CID 11779359
2,2,2-trifluoro-N-[3-[3-(3-hydroxyoct-1-ynyl)phenyl]propyl]acetamide
CID 76624638
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
N-[3-(4-fluorophenyl)-3-hydroxypropyl]-2,6-dimethoxybenzamide
CID 110665737

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide (CID 86628465) is 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide is CCCC(O)(C#Cc1cc(C(O)CCNC(=O)C(F)(F)F)ccc1OC)CCC.
What is the InChIKey of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide?
The InChIKey is GTPCFEIPGQMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO4/c1-4-10-20(28,11-5-2)12-8-16-14-15(6-7-18(16)29-3)17(26)9-13-25-19(27)21(22,23)24/h6-7,14,17,26,28H,4-5,9-11,13H2,1-3H3,(H,25,27).
What are the key properties of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide has a molecular weight of 415.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide is sourced from PubChem (CID 86628465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).