1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione

C18H20F3N3O4 — CID 10476048

IUPAC1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione
SMILESCCCc1c(OCCCN2CC(=O)NCC2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H20F3N3O4/c1-2-4-11-13(6-5-12-16(11)28-23-17(12)18(19,20)21)27-8-3-7-24-10-14(25)22-9-15(24)26/h5-6H,2-4,7-10H2,1H3,(H,22,25)
InChIKeyRSKYNUDFICLEGZ-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.53
Rot. Bonds7

About 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione

1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione (PubChem CID 10476048) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione
PubChem CID10476048
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione
SMILESCCCc1c(OCCCN2CC(=O)NCC2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H20F3N3O4/c1-2-4-11-13(6-5-12-16(11)28-23-17(12)18(19,20)21)27-8-3-7-24-10-14(25)22-9-15(24)26/h5-6H,2-4,7-10H2,1H3,(H,22,25)
InChIKeyRSKYNUDFICLEGZ-UHFFFAOYSA-N
XLogP2.53
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione?
The IUPAC name of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione (CID 10476048) is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione?
The canonical SMILES for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione is CCCc1c(OCCCN2CC(=O)NCC2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione?
The InChIKey is RSKYNUDFICLEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-2-4-11-13(6-5-12-16(11)28-23-17(12)18(19,20)21)27-8-3-7-24-10-14(25)22-9-15(24)26/h5-6H,2-4,7-10H2,1H3,(H,22,25).
What are the key properties of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione?
1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione has a molecular weight of 399.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]piperazine-2,5-dione is sourced from PubChem (CID 10476048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).