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

C28H21ClF6N4O2 — CID 118880975

IUPAC4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)N2C(c3ccc(C(F)(F)F)cc3)=NC(c3ccc(C(F)(F)F)cc3)C2c2cccc(Cl)c2)CCN1
InChIInChI=1S/C28H21ClF6N4O2/c29-21-3-1-2-18(14-21)24-23(16-4-8-19(9-5-16)27(30,31)32)37-25(17-6-10-20(11-7-17)28(33,34)35)39(24)26(41)38-13-12-36-22(40)15-38/h1-11,14,23-24H,12-13,15H2,(H,36,40)
InChIKeyVCMSVPSTJAIEPU-UHFFFAOYSA-N
MW594.94 g/mol
LogP6.47
Rot. Bonds3

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

4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 118880975) has the molecular formula C28H21ClF6N4O2 and a molecular weight of 594.94 g/mol. Its IUPAC name is 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
PubChem CID118880975
Molecular FormulaC28H21ClF6N4O2
Molecular Weight594.94 g/mol
Exact Mass594.13
IUPAC Name4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)N2C(c3ccc(C(F)(F)F)cc3)=NC(c3ccc(C(F)(F)F)cc3)C2c2cccc(Cl)c2)CCN1
InChIInChI=1S/C28H21ClF6N4O2/c29-21-3-1-2-18(14-21)24-23(16-4-8-19(9-5-16)27(30,31)32)37-25(17-6-10-20(11-7-17)28(33,34)35)39(24)26(41)38-13-12-36-22(40)15-38/h1-11,14,23-24H,12-13,15H2,(H,36,40)
InChIKeyVCMSVPSTJAIEPU-UHFFFAOYSA-N
XLogP6.47
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.94
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 118880975) is 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is O=C1CN(C(=O)N2C(c3ccc(C(F)(F)F)cc3)=NC(c3ccc(C(F)(F)F)cc3)C2c2cccc(Cl)c2)CCN1.
What is the InChIKey of 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is VCMSVPSTJAIEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF6N4O2/c29-21-3-1-2-18(14-21)24-23(16-4-8-19(9-5-16)27(30,31)32)37-25(17-6-10-20(11-7-17)28(33,34)35)39(24)26(41)38-13-12-36-22(40)15-38/h1-11,14,23-24H,12-13,15H2,(H,36,40).
What are the key properties of 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 594.94 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chlorophenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 118880975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).