2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide

C16H27F3N2O4 — CID 145444585

IUPAC2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide
SMILESCOCC1(CO)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O4/c1-25-12-15(11-22)6-9-21(10-7-15)13(23)5-3-2-4-8-20-14(24)16(17,18)19/h22H,2-12H2,1H3,(H,20,24)
InChIKeyZCPOYFTXLUZDQF-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.47
Rot. Bonds9

About 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide

2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide (PubChem CID 145444585) has the molecular formula C16H27F3N2O4 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide
PubChem CID145444585
Molecular FormulaC16H27F3N2O4
Molecular Weight368.40 g/mol
Exact Mass368.19
IUPAC Name2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide
SMILESCOCC1(CO)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O4/c1-25-12-15(11-22)6-9-21(10-7-15)13(23)5-3-2-4-8-20-14(24)16(17,18)19/h22H,2-12H2,1H3,(H,20,24)
InChIKeyZCPOYFTXLUZDQF-UHFFFAOYSA-N
XLogP1.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide (CID 145444585) is 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide is COCC1(CO)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide?
The InChIKey is ZCPOYFTXLUZDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O4/c1-25-12-15(11-22)6-9-21(10-7-15)13(23)5-3-2-4-8-20-14(24)16(17,18)19/h22H,2-12H2,1H3,(H,20,24).
What are the key properties of 2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide?
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide has a molecular weight of 368.40 g/mol, XLogP of 1.47, 9 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-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 145444585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).