3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione

C23H23F3N4O4 — CID 10480097

IUPAC3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCN(c3ccccn3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H23F3N4O4/c1-2-6-15-17(9-8-16-20(15)34-28-21(16)23(24,25)26)33-14-5-12-30-19(31)10-13-29(22(30)32)18-7-3-4-11-27-18/h3-4,7-9,11H,2,5-6,10,12-14H2,1H3
InChIKeyGEMSAPYFLKSDOF-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.82
Rot. Bonds8

About 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione

3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione (PubChem CID 10480097) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
PubChem CID10480097
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCN(c3ccccn3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H23F3N4O4/c1-2-6-15-17(9-8-16-20(15)34-28-21(16)23(24,25)26)33-14-5-12-30-19(31)10-13-29(22(30)32)18-7-3-4-11-27-18/h3-4,7-9,11H,2,5-6,10,12-14H2,1H3
InChIKeyGEMSAPYFLKSDOF-UHFFFAOYSA-N
XLogP4.82
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
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 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione (CID 10480097) is 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione is CCCc1c(OCCCN2C(=O)CCN(c3ccccn3)C2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione?
The InChIKey is GEMSAPYFLKSDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-2-6-15-17(9-8-16-20(15)34-28-21(16)23(24,25)26)33-14-5-12-30-19(31)10-13-29(22(30)32)18-7-3-4-11-27-18/h3-4,7-9,11H,2,5-6,10,12-14H2,1H3.
What are the key properties of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione?
3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione has a molecular weight of 476.46 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 10480097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).