[4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate

C17H27F3N2O5 — CID 134179215

IUPAC[4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1(CO)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H27F3N2O5/c1-13(24)27-12-16(11-23)6-9-22(10-7-16)14(25)5-3-2-4-8-21-15(26)17(18,19)20/h23H,2-12H2,1H3,(H,21,26)
InChIKeyNTZVGBSKVDRHFG-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.39
Rot. Bonds9

About [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate

[4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate (PubChem CID 134179215) has the molecular formula C17H27F3N2O5 and a molecular weight of 396.41 g/mol. Its IUPAC name is [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate
PubChem CID134179215
Molecular FormulaC17H27F3N2O5
Molecular Weight396.41 g/mol
Exact Mass396.19
IUPAC Name[4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1(CO)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H27F3N2O5/c1-13(24)27-12-16(11-23)6-9-22(10-7-16)14(25)5-3-2-4-8-21-15(26)17(18,19)20/h23H,2-12H2,1H3,(H,21,26)
InChIKeyNTZVGBSKVDRHFG-UHFFFAOYSA-N
XLogP1.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 134168397
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-6-oxohexyl]acetamide
CID 134168398
N-[6-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 134168401
4-[[4-Methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134168410
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide
CID 145444585
[4-(Hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl hypoiodite
CID 155088835
4-[[4-(Iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 155088997
6-amino-1-[4-(hydroxymethyl)-4-(tritiomethyl)piperidin-1-yl]hexan-1-one;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]acetamide;bis(tritiooxymethane)
CID 157820537
6-amino-1-[4-(deuteriomethyl)-4-(hydroxymethyl)piperidin-1-yl]hexan-1-one;N-[6-[4-(deuteriomethyl)-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide;methyl 2,2,2-trifluoroacetate;bis(tritiooxymethane)
CID 157820538
N-[6-[4,4-bis(methoxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 158070102
6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 158949358
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]acetamide
CID 140837338

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate?
The IUPAC name of [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate (CID 134179215) is [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate.
What is the SMILES notation for [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate?
The canonical SMILES for [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate is CC(=O)OCC1(CO)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate?
The InChIKey is NTZVGBSKVDRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2O5/c1-13(24)27-12-16(11-23)6-9-22(10-7-16)14(25)5-3-2-4-8-21-15(26)17(18,19)20/h23H,2-12H2,1H3,(H,21,26).
What are the key properties of [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate?
[4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate has a molecular weight of 396.41 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate is sourced from PubChem (CID 134179215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).