(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one

C20H22Cl3N3O — CID 143237811

IUPAC(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22Cl3N3O/c1-2-17(24)20(27)25-9-10-26(18-8-7-15(22)11-16(18)23)19(12-25)13-3-5-14(21)6-4-13/h3-8,11,17,19H,2,9-10,12,24H2,1H3/t17-,19-/m0/s1
InChIKeyYVMLMSAQZZUZJN-HKUYNNGSSA-N
MW426.78 g/mol
LogP4.77
Rot. Bonds4

About (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one

(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 143237811) has the molecular formula C20H22Cl3N3O and a molecular weight of 426.78 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
PubChem CID143237811
Molecular FormulaC20H22Cl3N3O
Molecular Weight426.78 g/mol
Exact Mass425.08
IUPAC Name(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22Cl3N3O/c1-2-17(24)20(27)25-9-10-26(18-8-7-15(22)11-16(18)23)19(12-25)13-3-5-14(21)6-4-13/h3-8,11,17,19H,2,9-10,12,24H2,1H3/t17-,19-/m0/s1
InChIKeyYVMLMSAQZZUZJN-HKUYNNGSSA-N
XLogP4.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 59261899
2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one
CID 163978720
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 59261610
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 59261926
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 59261834
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 59262015
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
CID 59261841
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone
CID 59261740
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59261925
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone
CID 59261978
1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 143237547
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 59261689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one (CID 143237811) is (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is YVMLMSAQZZUZJN-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22Cl3N3O/c1-2-17(24)20(27)25-9-10-26(18-8-7-15(22)11-16(18)23)19(12-25)13-3-5-14(21)6-4-13/h3-8,11,17,19H,2,9-10,12,24H2,1H3/t17-,19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one?
(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 426.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 143237811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).