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

C25H26BrF3N4O2 — CID 165416319

IUPAC(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILESCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
InChIInChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1
InChIKeyMMOUEYPUGKAJHU-NRFANRHFSA-N
MW551.41 g/mol
LogP5.61
Rot. Bonds8

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

(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 165416319) has the molecular formula C25H26BrF3N4O2 and a molecular weight of 551.41 g/mol. Its IUPAC name is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
PubChem CID165416319
Molecular FormulaC25H26BrF3N4O2
Molecular Weight551.41 g/mol
Exact Mass550.12
IUPAC Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILESCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
InChIInChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1
InChIKeyMMOUEYPUGKAJHU-NRFANRHFSA-N
XLogP5.61
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 55.61
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-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (CID 165416319) is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.
What is the SMILES notation for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The canonical SMILES for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is CCC[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-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The InChIKey is MMOUEYPUGKAJHU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1.
What are the key properties of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 551.41 g/mol, XLogP of 5.61, 8 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-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 165416319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).