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

C23H26Cl3N3O2 — CID 24739341

IUPAC3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H26Cl3N3O2/c1-23(2,3)20(27-21(30)15-5-4-6-16(24)13-15)22(31)29-11-9-28(10-12-29)17-7-8-18(25)19(26)14-17/h4-8,13-14,20H,9-12H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeyMFJJCAFRSSFECJ-FQEVSTJZSA-N
MW482.84 g/mol
LogP5.14
Rot. Bonds4

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

3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 24739341) has the molecular formula C23H26Cl3N3O2 and a molecular weight of 482.84 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
PubChem CID24739341
Molecular FormulaC23H26Cl3N3O2
Molecular Weight482.84 g/mol
Exact Mass481.11
IUPAC Name3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H26Cl3N3O2/c1-23(2,3)20(27-21(30)15-5-4-6-16(24)13-15)22(31)29-11-9-28(10-12-29)17-7-8-18(25)19(26)14-17/h4-8,13-14,20H,9-12H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeyMFJJCAFRSSFECJ-FQEVSTJZSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128
N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 69063884
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 24740166
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334108
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
N-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078232
4-(3,4-dichlorophenyl)-N-[(2R)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
CID 96564120

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 24739341) is 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is CC(C)(C)[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The InChIKey is MFJJCAFRSSFECJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26Cl3N3O2/c1-23(2,3)20(27-21(30)15-5-4-6-16(24)13-15)22(31)29-11-9-28(10-12-29)17-7-8-18(25)19(26)14-17/h4-8,13-14,20H,9-12H2,1-3H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide has a molecular weight of 482.84 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24739341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).