3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

C21H22F4N4O3 — CID 11293974

IUPAC3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(F)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F4N4O3/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30)
InChIKeyRYWGGLSWHHWZJJ-UHFFFAOYSA-N
MW454.42 g/mol
LogP5.27
Rot. Bonds8

About 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (PubChem CID 11293974) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
PubChem CID11293974
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(F)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F4N4O3/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30)
InChIKeyRYWGGLSWHHWZJJ-UHFFFAOYSA-N
XLogP5.27
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.27
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 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (CID 11293974) is 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is CCCc1c(OCCCN(C)C(=O)Nc2ccc(F)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The InChIKey is RYWGGLSWHHWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30).
What are the key properties of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea has a molecular weight of 454.42 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is sourced from PubChem (CID 11293974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).