N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide

C17H26F3N3O4 — CID 147101527

IUPACN-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide
SMILESCC(=O)NCCCCC1NC(=O)C(CCCCCC(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C17H26F3N3O4/c1-11(24)21-10-6-5-8-13-16(27)22-12(15(26)23-13)7-3-2-4-9-14(25)17(18,19)20/h12-13H,2-10H2,1H3,(H,21,24)(H,22,27)(H,23,26)
InChIKeyBKTBCWZFOFNNBB-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.36
Rot. Bonds11

About N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide

N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide (PubChem CID 147101527) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide
PubChem CID147101527
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC NameN-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide
SMILESCC(=O)NCCCCC1NC(=O)C(CCCCCC(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C17H26F3N3O4/c1-11(24)21-10-6-5-8-13-16(27)22-12(15(26)23-13)7-3-2-4-9-14(25)17(18,19)20/h12-13H,2-10H2,1H3,(H,21,24)(H,22,27)(H,23,26)
InChIKeyBKTBCWZFOFNNBB-UHFFFAOYSA-N
XLogP1.36
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.36
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-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide?
The IUPAC name of N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide (CID 147101527) is N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide?
The canonical SMILES for N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide is CC(=O)NCCCCC1NC(=O)C(CCCCCC(=O)C(F)(F)F)NC1=O.
What is the InChIKey of N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide?
The InChIKey is BKTBCWZFOFNNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O4/c1-11(24)21-10-6-5-8-13-16(27)22-12(15(26)23-13)7-3-2-4-9-14(25)17(18,19)20/h12-13H,2-10H2,1H3,(H,21,24)(H,22,27)(H,23,26).
What are the key properties of N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide?
N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide has a molecular weight of 393.41 g/mol, XLogP of 1.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,6-dioxo-5-(7,7,7-trifluoro-6-oxoheptyl)piperazin-2-yl]butyl]acetamide is sourced from PubChem (CID 147101527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).