1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol

C21H25Cl3N2O — CID 123768127

IUPAC1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
SMILESCCC(C)(O)CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25Cl3N2O/c1-3-21(2,27)14-25-10-11-26(19-9-8-17(23)12-18(19)24)20(13-25)15-4-6-16(22)7-5-15/h4-9,12,20,27H,3,10-11,13-14H2,1-2H3/t20-,21?/m0/s1
InChIKeyNLBFUBWFEZHWSD-BGERDNNASA-N
MW427.80 g/mol
LogP5.67
Rot. Bonds5

About 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol

1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol (PubChem CID 123768127) has the molecular formula C21H25Cl3N2O and a molecular weight of 427.80 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
PubChem CID123768127
Molecular FormulaC21H25Cl3N2O
Molecular Weight427.80 g/mol
Exact Mass426.10
IUPAC Name1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
SMILESCCC(C)(O)CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25Cl3N2O/c1-3-21(2,27)14-25-10-11-26(19-9-8-17(23)12-18(19)24)20(13-25)15-4-6-16(22)7-5-15/h4-9,12,20,27H,3,10-11,13-14H2,1-2H3/t20-,21?/m0/s1
InChIKeyNLBFUBWFEZHWSD-BGERDNNASA-N
XLogP5.67
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol with MolForge

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Related Compounds

3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 123994647
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
CID 123600759
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 143237586
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 11649027
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazine
CID 59261645
4-[(3-chloro-5-methylphenyl)methyl]-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine
CID 11705679

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol (CID 123768127) is 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol is CCC(C)(O)CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol?
The InChIKey is NLBFUBWFEZHWSD-BGERDNNASA-N. The full InChI is InChI=1S/C21H25Cl3N2O/c1-3-21(2,27)14-25-10-11-26(19-9-8-17(23)12-18(19)24)20(13-25)15-4-6-16(22)7-5-15/h4-9,12,20,27H,3,10-11,13-14H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol?
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol has a molecular weight of 427.80 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 123768127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).