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

C23H23F7N4O — CID 15294910

IUPAC1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(C)C2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H23F7N4O/c1-13(2)14-7-11-17(12-8-14)31-20(35)34(4)19-21(22(25,26)27,23(28,29)30)32-18(33(19)3)15-5-9-16(24)10-6-15/h5-13,19H,1-4H3,(H,31,35)
InChIKeyGRCSNMAQXBRDLN-UHFFFAOYSA-N
MW504.45 g/mol
LogP5.99
Rot. Bonds4

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

1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea (PubChem CID 15294910) has the molecular formula C23H23F7N4O and a molecular weight of 504.45 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea
PubChem CID15294910
Molecular FormulaC23H23F7N4O
Molecular Weight504.45 g/mol
Exact Mass504.18
IUPAC Name1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(C)C2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H23F7N4O/c1-13(2)14-7-11-17(12-8-14)31-20(35)34(4)19-21(22(25,26)27,23(28,29)30)32-18(33(19)3)15-5-9-16(24)10-6-15/h5-13,19H,1-4H3,(H,31,35)
InChIKeyGRCSNMAQXBRDLN-UHFFFAOYSA-N
XLogP5.99
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea (CID 15294910) is 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(C)C2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea?
The InChIKey is GRCSNMAQXBRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N4O/c1-13(2)14-7-11-17(12-8-14)31-20(35)34(4)19-21(22(25,26)27,23(28,29)30)32-18(33(19)3)15-5-9-16(24)10-6-15/h5-13,19H,1-4H3,(H,31,35).
What are the key properties of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea?
1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-(4-propan-2-ylphenyl)urea has a molecular weight of 504.45 g/mol, XLogP of 5.99, 4 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-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 15294910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).