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

C26H28BrF3N4O2 — CID 165412423

IUPAC(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILESCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
InChIInChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKeyGQAHQWQDBPUSHR-QFIPXVFZSA-N
MW565.43 g/mol
LogP6.00
Rot. Bonds9

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

(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 165412423) has the molecular formula C26H28BrF3N4O2 and a molecular weight of 565.43 g/mol. Its IUPAC name is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
PubChem CID165412423
Molecular FormulaC26H28BrF3N4O2
Molecular Weight565.43 g/mol
Exact Mass564.13
IUPAC Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILESCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
InChIInChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKeyGQAHQWQDBPUSHR-QFIPXVFZSA-N
XLogP6.00
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.43
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (CID 165412423) is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.
What is the SMILES notation for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The canonical SMILES for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is CCCC[C@H]1CN(c2cccc(OC(F)(F)F)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-(trifluoromethoxy)phenyl]piperazin-2-one?
The InChIKey is GQAHQWQDBPUSHR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 565.43 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 165412423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).