1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea

C21H23F3N4O3 — CID 11453364

IUPAC1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2cccnc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O3/c1-3-6-15-17(9-8-16-18(15)31-27-19(16)21(22,23)24)30-12-5-11-28(2)20(29)26-14-7-4-10-25-13-14/h4,7-10,13H,3,5-6,11-12H2,1-2H3,(H,26,29)
InChIKeyZUBBCRUZSZVEMD-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.13
Rot. Bonds8

About 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea

1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea (PubChem CID 11453364) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea
PubChem CID11453364
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2cccnc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O3/c1-3-6-15-17(9-8-16-18(15)31-27-19(16)21(22,23)24)30-12-5-11-28(2)20(29)26-14-7-4-10-25-13-14/h4,7-10,13H,3,5-6,11-12H2,1-2H3,(H,26,29)
InChIKeyZUBBCRUZSZVEMD-UHFFFAOYSA-N
XLogP5.13
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.13
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-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea (CID 11453364) is 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea is CCCc1c(OCCCN(C)C(=O)Nc2cccnc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea?
The InChIKey is ZUBBCRUZSZVEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-3-6-15-17(9-8-16-18(15)31-27-19(16)21(22,23)24)30-12-5-11-28(2)20(29)26-14-7-4-10-25-13-14/h4,7-10,13H,3,5-6,11-12H2,1-2H3,(H,26,29).
What are the key properties of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea?
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea has a molecular weight of 436.43 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 11453364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).