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

C27H21Cl2F3N4O2 — CID 118880916

IUPAC4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)N2C(c3ccccc3Cl)=NC(c3ccc(Cl)cc3)C2c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C27H21Cl2F3N4O2/c28-19-10-8-16(9-11-19)23-24(17-4-3-5-18(14-17)27(30,31)32)36(26(38)35-13-12-33-22(37)15-35)25(34-23)20-6-1-2-7-21(20)29/h1-11,14,23-24H,12-13,15H2,(H,33,37)
InChIKeyVCQGBZSGJKMFCP-UHFFFAOYSA-N
MW561.39 g/mol
LogP6.11
Rot. Bonds3

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

4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 118880916) has the molecular formula C27H21Cl2F3N4O2 and a molecular weight of 561.39 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
PubChem CID118880916
Molecular FormulaC27H21Cl2F3N4O2
Molecular Weight561.39 g/mol
Exact Mass560.10
IUPAC Name4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)N2C(c3ccccc3Cl)=NC(c3ccc(Cl)cc3)C2c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C27H21Cl2F3N4O2/c28-19-10-8-16(9-11-19)23-24(17-4-3-5-18(14-17)27(30,31)32)36(26(38)35-13-12-33-22(37)15-35)25(34-23)20-6-1-2-7-21(20)29/h1-11,14,23-24H,12-13,15H2,(H,33,37)
InChIKeyVCQGBZSGJKMFCP-UHFFFAOYSA-N
XLogP6.11
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.39
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 118880916) is 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is O=C1CN(C(=O)N2C(c3ccccc3Cl)=NC(c3ccc(Cl)cc3)C2c2cccc(C(F)(F)F)c2)CCN1.
What is the InChIKey of 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is VCQGBZSGJKMFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N4O2/c28-19-10-8-16(9-11-19)23-24(17-4-3-5-18(14-17)27(30,31)32)36(26(38)35-13-12-33-22(37)15-35)25(34-23)20-6-1-2-7-21(20)29/h1-11,14,23-24H,12-13,15H2,(H,33,37).
What are the key properties of 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 561.39 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 118880916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).