2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane

C63H80Cl4N8O9SSi — CID 161287328

IUPAC2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane
SMILESC.OCCOc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1.[C-]#[N+]c1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.[C-]#[N+]c1ccc([C@H](CO[Si](C(C)C)(C(C)C)C(C)C)OS(C)(=O)=O)nc1
InChIInChI=1S/C26H26Cl2N4O3.C18H20Cl2N2O2.C18H30N2O4SSi.CH4/c1-29-20-6-8-23(30-15-20)26(17-34)31-10-11-32(25(16-31)18-2-4-19(27)5-3-18)24-9-7-21(14-22(24)28)35-13-12-33;19-14-3-1-13(2-4-14)18-12-21-7-8-22(18)17-6-5-15(11-16(17)20)24-10-9-23;1-13(2)26(14(3)4,15(5)6)23-12-18(24-25(8,21)22)17-10-9-16(19-7)11-20-17;/h2-9,14-15,25-26,33-34H,10-13,16-17H2;1-6,11,18,21,23H,7-10,12H2;9-11,13-15,18H,12H2,1-6,8H3;1H4/t25-,26+;2*18-;/m000./s1
InChIKeyVFWVWMIIVAUENN-DDWRSDMISA-N
MW1295.34 g/mol
LogP13.90
Rot. Bonds22

About 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane

2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane (PubChem CID 161287328) has the molecular formula C63H80Cl4N8O9SSi and a molecular weight of 1295.34 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane.

Molecular Properties

Compound Name2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane
PubChem CID161287328
Molecular FormulaC63H80Cl4N8O9SSi
Molecular Weight1295.34 g/mol
Exact Mass1292.43
IUPAC Name2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane
SMILESC.OCCOc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1.[C-]#[N+]c1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.[C-]#[N+]c1ccc([C@H](CO[Si](C(C)C)(C(C)C)C(C)C)OS(C)(=O)=O)nc1
InChIInChI=1S/C26H26Cl2N4O3.C18H20Cl2N2O2.C18H30N2O4SSi.CH4/c1-29-20-6-8-23(30-15-20)26(17-34)31-10-11-32(25(16-31)18-2-4-19(27)5-3-18)24-9-7-21(14-22(24)28)35-13-12-33;19-14-3-1-13(2-4-14)18-12-21-7-8-22(18)17-6-5-15(11-16(17)20)24-10-9-23;1-13(2)26(14(3)4,15(5)6)23-12-18(24-25(8,21)22)17-10-9-16(19-7)11-20-17;/h2-9,14-15,25-26,33-34H,10-13,16-17H2;1-6,11,18,21,23H,7-10,12H2;9-11,13-15,18H,12H2,1-6,8H3;1H4/t25-,26+;2*18-;/m000./s1
InChIKeyVFWVWMIIVAUENN-DDWRSDMISA-N
XLogP13.90
TPSA188.00 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.34
LogP ≤ 513.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane with MolForge

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Related Compounds

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
4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
CID 25165553
methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
CID 71231331
6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
CID 123752217
(2R)-1-[3-chloro-4-[(2R)-2-phenylpiperazin-1-yl]phenoxy]propan-2-ol
CID 59508776
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
(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 59508782
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
(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
CID 161424028
4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate
CID 76586721
dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate
CID 161382120

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane?
The IUPAC name of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane (CID 161287328) is 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane.
What is the SMILES notation for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane?
The canonical SMILES for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane is C.OCCOc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1.[C-]#[N+]c1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.[C-]#[N+]c1ccc([C@H](CO[Si](C(C)C)(C(C)C)C(C)C)OS(C)(=O)=O)nc1.
What is the InChIKey of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane?
The InChIKey is VFWVWMIIVAUENN-DDWRSDMISA-N. The full InChI is InChI=1S/C26H26Cl2N4O3.C18H20Cl2N2O2.C18H30N2O4SSi.CH4/c1-29-20-6-8-23(30-15-20)26(17-34)31-10-11-32(25(16-31)18-2-4-19(27)5-3-18)24-9-7-21(14-22(24)28)35-13-12-33;19-14-3-1-13(2-4-14)18-12-21-7-8-22(18)17-6-5-15(11-16(17)20)24-10-9-23;1-13(2)26(14(3)4,15(5)6)23-12-18(24-25(8,21)22)17-10-9-16(19-7)11-20-17;/h2-9,14-15,25-26,33-34H,10-13,16-17H2;1-6,11,18,21,23H,7-10,12H2;9-11,13-15,18H,12H2,1-6,8H3;1H4/t25-,26+;2*18-;/m000./s1.
What are the key properties of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane?
2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane has a molecular weight of 1295.34 g/mol, XLogP of 13.90, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;(2S)-2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(5-isocyano-2-pyridinyl)ethanol;[(1R)-1-(5-isocyano-2-pyridinyl)-2-tri(propan-2-yl)silyloxyethyl] methanesulfonate;methane is sourced from PubChem (CID 161287328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).