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

C25H26ClF3N4O2 — CID 122606266

IUPAC4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCC(C)(C)C1=NC(c2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C25H26ClF3N4O2/c1-24(2,3)22-31-20(15-7-9-18(26)10-8-15)21(16-5-4-6-17(13-16)25(27,28)29)33(22)23(35)32-12-11-30-19(34)14-32/h4-10,13,20-21H,11-12,14H2,1-3H3,(H,30,34)
InChIKeyJHXXMVCQUSANMK-UHFFFAOYSA-N
MW506.96 g/mol
LogP5.45
Rot. Bonds2

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

4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 122606266) 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]piperazin-2-one.

Molecular Properties

Compound Name4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
PubChem CID122606266
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]piperazin-2-one
SMILESCC(C)(C)C1=NC(c2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C25H26ClF3N4O2/c1-24(2,3)22-31-20(15-7-9-18(26)10-8-15)21(16-5-4-6-17(13-16)25(27,28)29)33(22)23(35)32-12-11-30-19(34)14-32/h4-10,13,20-21H,11-12,14H2,1-3H3,(H,30,34)
InChIKeyJHXXMVCQUSANMK-UHFFFAOYSA-N
XLogP5.45
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 147250479
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[8-(4-methylpiperazin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 152005060
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperazin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 153585575
[4,5-Bis(4-chlorophenyl)-2-ethyl-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 56663351
4,5-bis(4-chlorophenyl)-2-ethyl-N-(2-morpholin-4-yl-2-oxoethyl)-4,5-dihydroimidazole-1-carboxamide
CID 56680374
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[3-(trifluoro-methyl)phenylmethyl]-acetamide
CID 24864192
2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011646
2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011656
2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011663
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-{1-methyl-1-[3-(trifluoromethyl)phenyl]ethyl}-acetamide
CID 58011679
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
Rac-2-[4-(4-chlorophenyl)-3-cyclopropyl-2-oxo-2,3-dihydro-1h-imidazol-1-yl]-n-{1-[3-(trifluoromethyl)phenyl]ethyl}acetamide
CID 58011689

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]piperazin-2-one?
The IUPAC name of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 122606266) is 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is CC(C)(C)C1=NC(c2ccc(Cl)cc2)C(c2cccc(C(F)(F)F)c2)N1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is JHXXMVCQUSANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-24(2,3)22-31-20(15-7-9-18(26)10-8-15)21(16-5-4-6-17(13-16)25(27,28)29)33(22)23(35)32-12-11-30-19(34)14-32/h4-10,13,20-21H,11-12,14H2,1-3H3,(H,30,34).
What are the key properties of 4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[2-tert-butyl-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 506.96 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 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]piperazin-2-one is sourced from PubChem (CID 122606266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).