3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile

C27H24Cl2N4 — CID 123712747

IUPAC3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc([C@H](C)CN2CCN(c3ccc(C#N)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H24Cl2N4/c1-19(21-6-10-24(31-2)11-7-21)17-32-13-14-33(26-12-3-20(16-30)15-25(26)29)27(18-32)22-4-8-23(28)9-5-22/h3-12,15,19,27H,13-14,17-18H2,1H3/t19-,27?/m1/s1
InChIKeyRIRAFAFRWVMXBP-FOEZPWHWSA-N
MW475.42 g/mol
LogP7.08
Rot. Bonds5

About 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile

3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 123712747) has the molecular formula C27H24Cl2N4 and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
PubChem CID123712747
Molecular FormulaC27H24Cl2N4
Molecular Weight475.42 g/mol
Exact Mass474.14
IUPAC Name3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc([C@H](C)CN2CCN(c3ccc(C#N)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H24Cl2N4/c1-19(21-6-10-24(31-2)11-7-21)17-32-13-14-33(26-12-3-20(16-30)15-25(26)29)27(18-32)22-4-8-23(28)9-5-22/h3-12,15,19,27H,13-14,17-18H2,1H3/t19-,27?/m1/s1
InChIKeyRIRAFAFRWVMXBP-FOEZPWHWSA-N
XLogP7.08
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine
CID 123538536
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
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-phenylpropyl)piperazine
CID 11669776
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
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride
CID 161187793
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
CID 59261663
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile
CID 89446264
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
CID 90775874

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile (CID 123712747) is 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile is [C-]#[N+]c1ccc([C@H](C)CN2CCN(c3ccc(C#N)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is RIRAFAFRWVMXBP-FOEZPWHWSA-N. The full InChI is InChI=1S/C27H24Cl2N4/c1-19(21-6-10-24(31-2)11-7-21)17-32-13-14-33(26-12-3-20(16-30)15-25(26)29)27(18-32)22-4-8-23(28)9-5-22/h3-12,15,19,27H,13-14,17-18H2,1H3/t19-,27?/m1/s1.
What are the key properties of 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 475.42 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123712747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).