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

C15H25F3N2O4 — CID 134168397

IUPACN-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCCCCNC(=O)C(F)(F)F)N1CCC(CO)(CO)CC1
InChIInChI=1S/C15H25F3N2O4/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/h21-22H,1-11H2,(H,19,24)
InChIKeyIUELLPYSMMTPBY-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.82
Rot. Bonds8

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

N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide (PubChem CID 134168397) has the molecular formula C15H25F3N2O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
PubChem CID134168397
Molecular FormulaC15H25F3N2O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC NameN-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCCCCNC(=O)C(F)(F)F)N1CCC(CO)(CO)CC1
InChIInChI=1S/C15H25F3N2O4/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/h21-22H,1-11H2,(H,19,24)
InChIKeyIUELLPYSMMTPBY-UHFFFAOYSA-N
XLogP0.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.82
H-Bond Donors ≤ 53
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 N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide (CID 134168397) is N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide is O=C(CCCCCNC(=O)C(F)(F)F)N1CCC(CO)(CO)CC1.
What is the InChIKey of N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is IUELLPYSMMTPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O4/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/h21-22H,1-11H2,(H,19,24).
What are the key properties of N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide?
N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 354.37 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134168397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).