[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone

C28H28Cl2N4O3 — CID 10128750

IUPAC[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC)c1
InChIInChI=1S/C28H28Cl2N4O3/c1-36-22-11-12-23(24(17-22)37-2)27-32-25(18-3-7-20(29)8-4-18)26(19-5-9-21(30)10-6-19)34(27)28(35)33-15-13-31-14-16-33/h3-12,17,25-26,31H,13-16H2,1-2H3/t25-,26+/m1/s1
InChIKeyVYCJOOSRARHPCP-FTJBHMTQSA-N
MW539.46 g/mol
LogP5.58
Rot. Bonds5

About [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone

[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone (PubChem CID 10128750) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
PubChem CID10128750
Molecular FormulaC28H28Cl2N4O3
Molecular Weight539.46 g/mol
Exact Mass538.15
IUPAC Name[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC)c1
InChIInChI=1S/C28H28Cl2N4O3/c1-36-22-11-12-23(24(17-22)37-2)27-32-25(18-3-7-20(29)8-4-18)26(19-5-9-21(30)10-6-19)34(27)28(35)33-15-13-31-14-16-33/h3-12,17,25-26,31H,13-16H2,1-2H3/t25-,26+/m1/s1
InChIKeyVYCJOOSRARHPCP-FTJBHMTQSA-N
XLogP5.58
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone (CID 10128750) is [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC)c1.
What is the InChIKey of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone?
The InChIKey is VYCJOOSRARHPCP-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-36-22-11-12-23(24(17-22)37-2)27-32-25(18-3-7-20(29)8-4-18)26(19-5-9-21(30)10-6-19)34(27)28(35)33-15-13-31-14-16-33/h3-12,17,25-26,31H,13-16H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone?
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone has a molecular weight of 539.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 10128750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).