2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine

C26H24Cl3N3 — CID 123538536

IUPAC2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine
SMILES[C-]#[N+]c1ccc([C@H](C)CN2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl3N3/c1-18(19-5-10-23(30-2)11-6-19)16-31-13-14-32(25-12-9-22(28)15-24(25)29)26(17-31)20-3-7-21(27)8-4-20/h3-12,15,18,26H,13-14,16-17H2,1H3/t18-,26?/m1/s1
InChIKeyTVTVKAFHOAAXKO-QOBPCVTDSA-N
MW484.86 g/mol
LogP7.86
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine

2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine (PubChem CID 123538536) has the molecular formula C26H24Cl3N3 and a molecular weight of 484.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine
PubChem CID123538536
Molecular FormulaC26H24Cl3N3
Molecular Weight484.86 g/mol
Exact Mass483.10
IUPAC Name2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine
SMILES[C-]#[N+]c1ccc([C@H](C)CN2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl3N3/c1-18(19-5-10-23(30-2)11-6-19)16-31-13-14-32(25-12-9-22(28)15-24(25)29)26(17-31)20-3-7-21(27)8-4-20/h3-12,15,18,26H,13-14,16-17H2,1H3/t18-,26?/m1/s1
InChIKeyTVTVKAFHOAAXKO-QOBPCVTDSA-N
XLogP7.86
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
CID 123712747
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-phenylpropyl)piperazine
CID 11669776
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
CID 157327677
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
CID 160710106
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1-phenylethoxymethyl)piperazine
CID 143237546
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-fluorophenyl)-3-methylsulfonylpropyl]piperazine
CID 158122083
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 143237586
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)propyl]piperazine
CID 123349129
(1R)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 123871612
(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123951339
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 11649027

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine?
The IUPAC name of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine (CID 123538536) is 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine?
The canonical SMILES for 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine is [C-]#[N+]c1ccc([C@H](C)CN2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine?
The InChIKey is TVTVKAFHOAAXKO-QOBPCVTDSA-N. The full InChI is InChI=1S/C26H24Cl3N3/c1-18(19-5-10-23(30-2)11-6-19)16-31-13-14-32(25-12-9-22(28)15-24(25)29)26(17-31)20-3-7-21(27)8-4-20/h3-12,15,18,26H,13-14,16-17H2,1H3/t18-,26?/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine?
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine has a molecular weight of 484.86 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine is sourced from PubChem (CID 123538536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).