1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea

C22H29F7N4O — CID 15294912

IUPAC1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea
SMILESCCCCCCCCNC(=O)N(C)C1N(C)C(c2ccc(F)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H29F7N4O/c1-4-5-6-7-8-9-14-30-19(34)33(3)18-20(21(24,25)26,22(27,28)29)31-17(32(18)2)15-10-12-16(23)13-11-15/h10-13,18H,4-9,14H2,1-3H3,(H,30,34)
InChIKeyXRESSZGILFQIOL-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.71
Rot. Bonds9

About 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea

1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea (PubChem CID 15294912) has the molecular formula C22H29F7N4O and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea
PubChem CID15294912
Molecular FormulaC22H29F7N4O
Molecular Weight498.49 g/mol
Exact Mass498.22
IUPAC Name1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea
SMILESCCCCCCCCNC(=O)N(C)C1N(C)C(c2ccc(F)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H29F7N4O/c1-4-5-6-7-8-9-14-30-19(34)33(3)18-20(21(24,25)26,22(27,28)29)31-17(32(18)2)15-10-12-16(23)13-11-15/h10-13,18H,4-9,14H2,1-3H3,(H,30,34)
InChIKeyXRESSZGILFQIOL-UHFFFAOYSA-N
XLogP5.71
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea (CID 15294912) is 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea is CCCCCCCCNC(=O)N(C)C1N(C)C(c2ccc(F)cc2)=NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea?
The InChIKey is XRESSZGILFQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F7N4O/c1-4-5-6-7-8-9-14-30-19(34)33(3)18-20(21(24,25)26,22(27,28)29)31-17(32(18)2)15-10-12-16(23)13-11-15/h10-13,18H,4-9,14H2,1-3H3,(H,30,34).
What are the key properties of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea?
1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea has a molecular weight of 498.49 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea is sourced from PubChem (CID 15294912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).