4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one

C25H26ClF3N4O2 — CID 118880897

IUPAC4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one
SMILESCC(C)(C)C1=NC(c2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N1C(=O)C1CCNC(=O)N1
InChIInChI=1S/C25H26ClF3N4O2/c1-24(2,3)22-32-19(14-7-9-17(26)10-8-14)20(15-5-4-6-16(13-15)25(27,28)29)33(22)21(34)18-11-12-30-23(35)31-18/h4-10,13,18-20H,11-12H2,1-3H3,(H2,30,31,35)
InChIKeyWVYCZVDTPNMYAU-UHFFFAOYSA-N
MW506.96 g/mol
LogP5.50
Rot. Bonds3

About 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one

4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one (PubChem CID 118880897) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one
PubChem CID118880897
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one
SMILESCC(C)(C)C1=NC(c2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N1C(=O)C1CCNC(=O)N1
InChIInChI=1S/C25H26ClF3N4O2/c1-24(2,3)22-32-19(14-7-9-17(26)10-8-14)20(15-5-4-6-16(13-15)25(27,28)29)33(22)21(34)18-11-12-30-23(35)31-18/h4-10,13,18-20H,11-12H2,1-3H3,(H2,30,31,35)
InChIKeyWVYCZVDTPNMYAU-UHFFFAOYSA-N
XLogP5.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one?
The IUPAC name of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one (CID 118880897) is 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one.
What is the SMILES notation for 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one?
The canonical SMILES for 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one is CC(C)(C)C1=NC(c2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N1C(=O)C1CCNC(=O)N1.
What is the InChIKey of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one?
The InChIKey is WVYCZVDTPNMYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-24(2,3)22-32-19(14-7-9-17(26)10-8-14)20(15-5-4-6-16(13-15)25(27,28)29)33(22)21(34)18-11-12-30-23(35)31-18/h4-10,13,18-20H,11-12H2,1-3H3,(H2,30,31,35).
What are the key properties of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one?
4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one has a molecular weight of 506.96 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one is sourced from PubChem (CID 118880897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).