(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one

C25H28BrClN4O — CID 165416320

IUPAC(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one
SMILESCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
InChIInChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1
InChIKeyDJAYAIKODCJWBJ-QHCPKHFHSA-N
MW515.88 g/mol
LogP5.75
Rot. Bonds8

About (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one

(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one (PubChem CID 165416320) has the molecular formula C25H28BrClN4O and a molecular weight of 515.88 g/mol. Its IUPAC name is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one
PubChem CID165416320
Molecular FormulaC25H28BrClN4O
Molecular Weight515.88 g/mol
Exact Mass514.11
IUPAC Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one
SMILESCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
InChIInChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1
InChIKeyDJAYAIKODCJWBJ-QHCPKHFHSA-N
XLogP5.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.88
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one with MolForge

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Related Compounds

L-778123
CID 216454
(1-Benzyl-1h-Imidazol-4-Yl)[4-(2-Chlorophenyl)piperazin-1-Yl]methanone
CID 74983356
4-{5-[(S)-2-Butyl-4-(3-chloro-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 10504242
4-[[5-[[(2S)-2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44445078
1-(3-Chlorophenyl)-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9804950
4-{5-[4-(3-Chloro-phenyl)-2,3-dioxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9845012
1-(3-Chlorophenyl)-4-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9848457
1-(3-Chlorophenyl)-4-[[3-[[4-(3-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9848458
Benzonitrile, 4-[[5-[[4-(3-chlorophenyl)-2-oxo-1-piperazinyl]methyl]-1H-imidazol-1-yl]methyl]-
CID 9866014
1-(3-Chlorophenyl)-4-[[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9914792
1-(3-Chlorophenyl)-4-[1-[3'-(trifluoromethyl)-4-biphenylylmethyl]-1H-imidazole-5-ylmethyl]piperazine-2-one
CID 9958470
1-(3-Chlorophenyl)-4-[[3-[[4-(3,5-dichlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9958501

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one?
The IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one (CID 165416320) is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one is CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1.
What is the InChIKey of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one?
The InChIKey is DJAYAIKODCJWBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one?
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one has a molecular weight of 515.88 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one is sourced from PubChem (CID 165416320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).