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

C27H26Cl2N4O3 — CID 90775874

IUPAC4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
SMILESN#Cc1ccc(C(CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)N=O)cc1
InChIInChI=1S/C27H26Cl2N4O3/c28-22-7-5-21(6-8-22)27-18-32(17-25(31-35)20-3-1-19(16-30)2-4-20)11-12-33(27)26-10-9-23(15-24(26)29)36-14-13-34/h1-10,15,25,27,34H,11-14,17-18H2/t25?,27-/m0/s1
InChIKeyWHEHRAACEAKTGC-GPNIZQGCSA-N
MW525.44 g/mol
LogP5.61
Rot. Bonds9

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

4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile (PubChem CID 90775874) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
PubChem CID90775874
Molecular FormulaC27H26Cl2N4O3
Molecular Weight525.44 g/mol
Exact Mass524.14
IUPAC Name4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
SMILESN#Cc1ccc(C(CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)N=O)cc1
InChIInChI=1S/C27H26Cl2N4O3/c28-22-7-5-21(6-8-22)27-18-32(17-25(31-35)20-3-1-19(16-30)2-4-20)11-12-33(27)26-10-9-23(15-24(26)29)36-14-13-34/h1-10,15,25,27,34H,11-14,17-18H2/t25?,27-/m0/s1
InChIKeyWHEHRAACEAKTGC-GPNIZQGCSA-N
XLogP5.61
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
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
methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
CID 71231331
2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate
CID 163949750
3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
CID 123712747
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 25166527
ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate
CID 76586721
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile
CID 123915586

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile (CID 90775874) is 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile is N#Cc1ccc(C(CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)N=O)cc1.
What is the InChIKey of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile?
The InChIKey is WHEHRAACEAKTGC-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c28-22-7-5-21(6-8-22)27-18-32(17-25(31-35)20-3-1-19(16-30)2-4-20)11-12-33(27)26-10-9-23(15-24(26)29)36-14-13-34/h1-10,15,25,27,34H,11-14,17-18H2/t25?,27-/m0/s1.
What are the key properties of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile?
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile has a molecular weight of 525.44 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile is sourced from PubChem (CID 90775874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).