2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide

C21H39F3N2O4 — CID 169193257

IUPAC2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide
SMILESCC(C)[C@@H](NC(=O)COCCCCOC(C)(C)[C@@H](C)NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H39F3N2O4/c1-14(2)17(19(4,5)6)26-16(27)13-29-11-9-10-12-30-20(7,8)15(3)25-18(28)21(22,23)24/h14-15,17H,9-13H2,1-8H3,(H,25,28)(H,26,27)/t15-,17-/m1/s1
InChIKeyVDSFDERMBLOVNU-NVXWUHKLSA-N
MW440.55 g/mol
LogP3.83
Rot. Bonds12

About 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide

2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide (PubChem CID 169193257) has the molecular formula C21H39F3N2O4 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide
PubChem CID169193257
Molecular FormulaC21H39F3N2O4
Molecular Weight440.55 g/mol
Exact Mass440.29
IUPAC Name2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide
SMILESCC(C)[C@@H](NC(=O)COCCCCOC(C)(C)[C@@H](C)NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H39F3N2O4/c1-14(2)17(19(4,5)6)26-16(27)13-29-11-9-10-12-30-20(7,8)15(3)25-18(28)21(22,23)24/h14-15,17H,9-13H2,1-8H3,(H,25,28)(H,26,27)/t15-,17-/m1/s1
InChIKeyVDSFDERMBLOVNU-NVXWUHKLSA-N
XLogP3.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide (CID 169193257) is 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide is CC(C)[C@@H](NC(=O)COCCCCOC(C)(C)[C@@H](C)NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide?
The InChIKey is VDSFDERMBLOVNU-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H39F3N2O4/c1-14(2)17(19(4,5)6)26-16(27)13-29-11-9-10-12-30-20(7,8)15(3)25-18(28)21(22,23)24/h14-15,17H,9-13H2,1-8H3,(H,25,28)(H,26,27)/t15-,17-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide is sourced from PubChem (CID 169193257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).