1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

C22H25F3N4O3 — CID 11408326

IUPAC1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2cc(C)ccn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H25F3N4O3/c1-4-6-15-17(8-7-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-13-14(2)9-10-26-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30)
InChIKeyVBIAOJGRIGILSI-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.44
Rot. Bonds8

About 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (PubChem CID 11408326) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

Molecular Properties

Compound Name1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
PubChem CID11408326
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2cc(C)ccn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H25F3N4O3/c1-4-6-15-17(8-7-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-13-14(2)9-10-26-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30)
InChIKeyVBIAOJGRIGILSI-UHFFFAOYSA-N
XLogP5.44
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.44
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-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The IUPAC name of 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (CID 11408326) is 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.
What is the SMILES notation for 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The canonical SMILES for 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is CCCc1c(OCCCN(C)C(=O)Nc2cc(C)ccn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The InChIKey is VBIAOJGRIGILSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-4-6-15-17(8-7-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-13-14(2)9-10-26-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30).
What are the key properties of 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea has a molecular weight of 450.46 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is sourced from PubChem (CID 11408326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).