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

C26H21Cl2FN4 — CID 123241572

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc([C@@H](CF)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H21Cl2FN4/c1-31-22-9-5-19(6-10-22)25(15-29)32-12-13-33(24-11-2-18(16-30)14-23(24)28)26(17-32)20-3-7-21(27)8-4-20/h2-11,14,25-26H,12-13,15,17H2/t25-,26+/m1/s1
InChIKeyLEJBGMLYQJCNNK-FTJBHMTQSA-N
MW479.39 g/mol
LogP6.99
Rot. Bonds5

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

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 123241572) has the molecular formula C26H21Cl2FN4 and a molecular weight of 479.39 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID123241572
Molecular FormulaC26H21Cl2FN4
Molecular Weight479.39 g/mol
Exact Mass478.11
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc([C@@H](CF)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H21Cl2FN4/c1-31-22-9-5-19(6-10-22)25(15-29)32-12-13-33(24-11-2-18(16-30)14-23(24)28)26(17-32)20-3-7-21(27)8-4-20/h2-11,14,25-26H,12-13,15,17H2/t25-,26+/m1/s1
InChIKeyLEJBGMLYQJCNNK-FTJBHMTQSA-N
XLogP6.99
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile (CID 123241572) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile is [C-]#[N+]c1ccc([C@@H](CF)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is LEJBGMLYQJCNNK-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H21Cl2FN4/c1-31-22-9-5-19(6-10-22)25(15-29)32-12-13-33(24-11-2-18(16-30)14-23(24)28)26(17-32)20-3-7-21(27)8-4-20/h2-11,14,25-26H,12-13,15,17H2/t25-,26+/m1/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 479.39 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-2-fluoro-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123241572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).