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

C22H25F3N4O3 — CID 11442312

IUPAC1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H25F3N4O3/c1-4-6-16-18(8-7-17-19(16)32-27-20(17)22(23,24)25)31-14-5-13-28(2)21(30)29(3)15-9-11-26-12-10-15/h7-12H,4-6,13-14H2,1-3H3
InChIKeyPRRRECLEJHUDQH-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.15
Rot. Bonds8

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

1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea (PubChem CID 11442312) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
PubChem CID11442312
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H25F3N4O3/c1-4-6-16-18(8-7-17-19(16)32-27-20(17)22(23,24)25)31-14-5-13-28(2)21(30)29(3)15-9-11-26-12-10-15/h7-12H,4-6,13-14H2,1-3H3
InChIKeyPRRRECLEJHUDQH-UHFFFAOYSA-N
XLogP5.15
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
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-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?
The IUPAC name of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea (CID 11442312) is 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea is CCCc1c(OCCCN(C)C(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?
The InChIKey is PRRRECLEJHUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-4-6-16-18(8-7-17-19(16)32-27-20(17)22(23,24)25)31-14-5-13-28(2)21(30)29(3)15-9-11-26-12-10-15/h7-12H,4-6,13-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?
1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea has a molecular weight of 450.46 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 11442312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).