N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide

C25H27BrF3N5O3 — CID 16653838

IUPACN-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H27BrF3N5O3/c26-18-4-6-19(7-5-18)31-22(35)15-21-24(37)30-8-9-34(21)23(36)16-32-10-12-33(13-11-32)20-3-1-2-17(14-20)25(27,28)29/h1-7,14,21H,8-13,15-16H2,(H,30,37)(H,31,35)
InChIKeyGHKGNTBHCKNYAZ-UHFFFAOYSA-N
MW582.42 g/mol
LogP2.95
Rot. Bonds6

About N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide

N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide (PubChem CID 16653838) has the molecular formula C25H27BrF3N5O3 and a molecular weight of 582.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
PubChem CID16653838
Molecular FormulaC25H27BrF3N5O3
Molecular Weight582.42 g/mol
Exact Mass581.12
IUPAC NameN-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H27BrF3N5O3/c26-18-4-6-19(7-5-18)31-22(35)15-21-24(37)30-8-9-34(21)23(36)16-32-10-12-33(13-11-32)20-3-1-2-17(14-20)25(27,28)29/h1-7,14,21H,8-13,15-16H2,(H,30,37)(H,31,35)
InChIKeyGHKGNTBHCKNYAZ-UHFFFAOYSA-N
XLogP2.95
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 16653835
N-(2-chlorophenyl)-2-[(2R)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
CID 94859731
N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
CID 29104463
2-[(2S)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 98293565
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 98281204
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 17036588
N-(4-acetamidophenyl)-2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43864608
N-(4-chlorophenyl)-2-[(2S)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29104548
2-[(2S)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 29104282
ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29111786
N-(4-acetamidophenyl)-2-[(2R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 93488613

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide (CID 16653838) is N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide is O=C(CC1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
The InChIKey is GHKGNTBHCKNYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N5O3/c26-18-4-6-19(7-5-18)31-22(35)15-21-24(37)30-8-9-34(21)23(36)16-32-10-12-33(13-11-32)20-3-1-2-17(14-20)25(27,28)29/h1-7,14,21H,8-13,15-16H2,(H,30,37)(H,31,35).
What are the key properties of N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide has a molecular weight of 582.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 16653838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).