4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile

C27H25ClN4O2 — CID 71021295

IUPAC4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C27H25ClN4O2/c28-25-15-24(34-14-13-33)9-10-26(25)32-12-11-31(18-22-3-1-20(16-29)2-4-22)19-27(32)23-7-5-21(17-30)6-8-23/h1-10,15,27,33H,11-14,18-19H2/t27-/m0/s1
InChIKeyMDLSYFCICRINQY-MHZLTWQESA-N
MW472.98 g/mol
LogP4.52
Rot. Bonds7

About 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile

4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 71021295) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID71021295
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C27H25ClN4O2/c28-25-15-24(34-14-13-33)9-10-26(25)32-12-11-31(18-22-3-1-20(16-29)2-4-22)19-27(32)23-7-5-21(17-30)6-8-23/h1-10,15,27,33H,11-14,18-19H2/t27-/m0/s1
InChIKeyMDLSYFCICRINQY-MHZLTWQESA-N
XLogP4.52
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
CID 90775874
4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile
CID 90787921
4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
CID 25165553
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
CID 71021341
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 123474206
4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 25166527
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
CID 89392704
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 143237586
2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol
CID 160977996

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile (CID 71021295) is 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is MDLSYFCICRINQY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25ClN4O2/c28-25-15-24(34-14-13-33)9-10-26(25)32-12-11-31(18-22-3-1-20(16-29)2-4-22)19-27(32)23-7-5-21(17-30)6-8-23/h1-10,15,27,33H,11-14,18-19H2/t27-/m0/s1.
What are the key properties of 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile?
4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 472.98 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71021295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).