2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol

C51H49Cl2F5N10O4 — CID 166651058

IUPAC2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
SMILESOc1c(/C=N\Nc2ccc(F)c(N3CCOC(CN4CCN(Cc5ccc(-c6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)c(O)c6Cl)cc5)CC4)C3)c2)ccc(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C51H49Cl2F5N10O4/c52-45-40(11-8-36(47(45)69)27-61-64-50-59-28-43(55)49(62-50)67-18-21-71-22-19-67)33-6-4-32(5-7-33)29-65-14-16-66(17-15-65)30-39-31-68(20-23-72-39)44-25-38(10-13-42(44)54)63-60-26-35-9-12-41(46(53)48(35)70)34-2-1-3-37(24-34)51(56,57)58/h1-13,24-28,39,63,69-70H,14-23,29-31H2,(H,59,62,64)/b60-26-,61-27+
InChIKeyQQGMQIJWUUMCOS-MZEQBPPYSA-N
MW1031.91 g/mol
LogP9.58
Rot. Bonds14

About 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol

2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol (PubChem CID 166651058) has the molecular formula C51H49Cl2F5N10O4 and a molecular weight of 1031.91 g/mol. Its IUPAC name is 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
PubChem CID166651058
Molecular FormulaC51H49Cl2F5N10O4
Molecular Weight1031.91 g/mol
Exact Mass1030.32
IUPAC Name2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
SMILESOc1c(/C=N\Nc2ccc(F)c(N3CCOC(CN4CCN(Cc5ccc(-c6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)c(O)c6Cl)cc5)CC4)C3)c2)ccc(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C51H49Cl2F5N10O4/c52-45-40(11-8-36(47(45)69)27-61-64-50-59-28-43(55)49(62-50)67-18-21-71-22-19-67)33-6-4-32(5-7-33)29-65-14-16-66(17-15-65)30-39-31-68(20-23-72-39)44-25-38(10-13-42(44)54)63-60-26-35-9-12-41(46(53)48(35)70)34-2-1-3-37(24-34)51(56,57)58/h1-13,24-28,39,63,69-70H,14-23,29-31H2,(H,59,62,64)/b60-26-,61-27+
InChIKeyQQGMQIJWUUMCOS-MZEQBPPYSA-N
XLogP9.58
TPSA146.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.91
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol (CID 166651058) is 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol is Oc1c(/C=N\Nc2ccc(F)c(N3CCOC(CN4CCN(Cc5ccc(-c6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)c(O)c6Cl)cc5)CC4)C3)c2)ccc(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
The InChIKey is QQGMQIJWUUMCOS-MZEQBPPYSA-N. The full InChI is InChI=1S/C51H49Cl2F5N10O4/c52-45-40(11-8-36(47(45)69)27-61-64-50-59-28-43(55)49(62-50)67-18-21-71-22-19-67)33-6-4-32(5-7-33)29-65-14-16-66(17-15-65)30-39-31-68(20-23-72-39)44-25-38(10-13-42(44)54)63-60-26-35-9-12-41(46(53)48(35)70)34-2-1-3-37(24-34)51(56,57)58/h1-13,24-28,39,63,69-70H,14-23,29-31H2,(H,59,62,64)/b60-26-,61-27+.
What are the key properties of 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol has a molecular weight of 1031.91 g/mol, XLogP of 9.58, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(Z)-[[3-[2-[[4-[[4-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]morpholin-4-yl]-4-fluorophenyl]hydrazinylidene]methyl]-3-[3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 166651058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).