4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile

C26H23ClN4 — CID 123536746

IUPAC4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(CN2CC(c3ccc(Cl)cc3)N(c3ccc(C#N)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C26H23ClN4/c1-19-16-30(17-21-3-11-24(29-2)12-4-21)18-26(22-7-9-23(27)10-8-22)31(19)25-13-5-20(15-28)6-14-25/h3-14,19,26H,16-18H2,1H3/t19-,26?/m1/s1
InChIKeyVDAZWCKHHUOSIU-ICCFGIFFSA-N
MW426.95 g/mol
LogP6.21
Rot. Bonds4

About 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile

4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile (PubChem CID 123536746) has the molecular formula C26H23ClN4 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile
PubChem CID123536746
Molecular FormulaC26H23ClN4
Molecular Weight426.95 g/mol
Exact Mass426.16
IUPAC Name4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(CN2CC(c3ccc(Cl)cc3)N(c3ccc(C#N)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C26H23ClN4/c1-19-16-30(17-21-3-11-24(29-2)12-4-21)18-26(22-7-9-23(27)10-8-22)31(19)25-13-5-20(15-28)6-14-25/h3-14,19,26H,16-18H2,1H3/t19-,26?/m1/s1
InChIKeyVDAZWCKHHUOSIU-ICCFGIFFSA-N
XLogP6.21
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 56.21
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

(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine
CID 59261829
3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
CID 123712747
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
4-[(2R)-4-benzyl-2-(4-chlorophenyl)-6-methylpiperazin-1-yl]-3-chlorophenol
CID 71021288
4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123678697
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
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
4-(1,4-dibenzylpiperazin-2-yl)benzonitrile
CID 77150858
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610
4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde
CID 144910064
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile (CID 123536746) is 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile is [C-]#[N+]c1ccc(CN2CC(c3ccc(Cl)cc3)N(c3ccc(C#N)cc3)[C@H](C)C2)cc1.
What is the InChIKey of 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile?
The InChIKey is VDAZWCKHHUOSIU-ICCFGIFFSA-N. The full InChI is InChI=1S/C26H23ClN4/c1-19-16-30(17-21-3-11-24(29-2)12-4-21)18-26(22-7-9-23(27)10-8-22)31(19)25-13-5-20(15-28)6-14-25/h3-14,19,26H,16-18H2,1H3/t19-,26?/m1/s1.
What are the key properties of 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile?
4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile has a molecular weight of 426.95 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 123536746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).