6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide

C23H40F3N3O7 — CID 158949358

IUPAC6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NCCCCCC(=O)O.O=C(CCCCCNC(=O)C(F)(F)F)N1CCC(CO)(CO)CC1
InChIInChI=1S/C15H25F3N2O4.C8H15NO3/c16-15(17,18)13(24)19-7-3-1-2-4-12(23)20-8-5-14(10-21,11-22)6-9-20;1-7(10)9-6-4-2-3-5-8(11)12/h21-22H,1-11H2,(H,19,24);2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyJLFNYRSRCANZPD-UHFFFAOYSA-N
MW527.58 g/mol
LogP1.59
Rot. Bonds14

About 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide

6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide (PubChem CID 158949358) has the molecular formula C23H40F3N3O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
PubChem CID158949358
Molecular FormulaC23H40F3N3O7
Molecular Weight527.58 g/mol
Exact Mass527.28
IUPAC Name6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NCCCCCC(=O)O.O=C(CCCCCNC(=O)C(F)(F)F)N1CCC(CO)(CO)CC1
InChIInChI=1S/C15H25F3N2O4.C8H15NO3/c16-15(17,18)13(24)19-7-3-1-2-4-12(23)20-8-5-14(10-21,11-22)6-9-20;1-7(10)9-6-4-2-3-5-8(11)12/h21-22H,1-11H2,(H,19,24);2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyJLFNYRSRCANZPD-UHFFFAOYSA-N
XLogP1.59
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide (CID 158949358) is 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide is CC(=O)NCCCCCC(=O)O.O=C(CCCCCNC(=O)C(F)(F)F)N1CCC(CO)(CO)CC1.
What is the InChIKey of 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is JLFNYRSRCANZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O4.C8H15NO3/c16-15(17,18)13(24)19-7-3-1-2-4-12(23)20-8-5-14(10-21,11-22)6-9-20;1-7(10)9-6-4-2-3-5-8(11)12/h21-22H,1-11H2,(H,19,24);2-6H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 527.58 g/mol, XLogP of 1.59, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158949358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).