4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide

C27H26Cl3N3O2 — CID 24740166

IUPAC4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
SMILESO=C(N[C@@H](CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl3N3O2/c28-21-8-6-20(7-9-21)27(35)31-22(16-19-4-2-1-3-5-19)17-26(34)33-14-12-32(13-15-33)23-10-11-24(29)25(30)18-23/h1-11,18,22H,12-17H2,(H,31,35)/t22-/m1/s1
InChIKeyKLEHPUGRTRVWQZ-JOCHJYFZSA-N
MW530.88 g/mol
LogP5.73
Rot. Bonds7

About 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide

4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 24740166) has the molecular formula C27H26Cl3N3O2 and a molecular weight of 530.88 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
PubChem CID24740166
Molecular FormulaC27H26Cl3N3O2
Molecular Weight530.88 g/mol
Exact Mass529.11
IUPAC Name4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
SMILESO=C(N[C@@H](CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl3N3O2/c28-21-8-6-20(7-9-21)27(35)31-22(16-19-4-2-1-3-5-19)17-26(34)33-14-12-32(13-15-33)23-10-11-24(29)25(30)18-23/h1-11,18,22H,12-17H2,(H,31,35)/t22-/m1/s1
InChIKeyKLEHPUGRTRVWQZ-JOCHJYFZSA-N
XLogP5.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 69063884
N-[2-benzyl-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 24739181
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066
4-chloro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55447451
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
N-[4-(4-chloroanilino)-4-oxo-1-phenylbutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441854
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 24739341
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide (CID 24740166) is 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide is O=C(N[C@@H](CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The InChIKey is KLEHPUGRTRVWQZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26Cl3N3O2/c28-21-8-6-20(7-9-21)27(35)31-22(16-19-4-2-1-3-5-19)17-26(34)33-14-12-32(13-15-33)23-10-11-24(29)25(30)18-23/h1-11,18,22H,12-17H2,(H,31,35)/t22-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 530.88 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 24740166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).