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

C22H18ClF4N5O2 — CID 135441205

IUPAC2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
SMILESOc1c(Cl)cc(-c2cccc(C(F)(F)F)c2)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C22H18ClF4N5O2/c23-17-10-14(13-2-1-3-16(9-13)22(25,26)27)8-15(19(17)33)11-29-31-21-28-12-18(24)20(30-21)32-4-6-34-7-5-32/h1-3,8-12,33H,4-7H2,(H,28,30,31)/b29-11+
InChIKeyATKZBLBOMRUNPV-VPUKRXIYSA-N
MW495.86 g/mol
LogP4.94
Rot. Bonds5

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

2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol (PubChem CID 135441205) has the molecular formula C22H18ClF4N5O2 and a molecular weight of 495.86 g/mol. Its IUPAC name is 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
PubChem CID135441205
Molecular FormulaC22H18ClF4N5O2
Molecular Weight495.86 g/mol
Exact Mass495.11
IUPAC Name2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
SMILESOc1c(Cl)cc(-c2cccc(C(F)(F)F)c2)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C22H18ClF4N5O2/c23-17-10-14(13-2-1-3-16(9-13)22(25,26)27)8-15(19(17)33)11-29-31-21-28-12-18(24)20(30-21)32-4-6-34-7-5-32/h1-3,8-12,33H,4-7H2,(H,28,30,31)/b29-11+
InChIKeyATKZBLBOMRUNPV-VPUKRXIYSA-N
XLogP4.94
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol (CID 135441205) is 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol is Oc1c(Cl)cc(-c2cccc(C(F)(F)F)c2)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The InChIKey is ATKZBLBOMRUNPV-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O2/c23-17-10-14(13-2-1-3-16(9-13)22(25,26)27)8-15(19(17)33)11-29-31-21-28-12-18(24)20(30-21)32-4-6-34-7-5-32/h1-3,8-12,33H,4-7H2,(H,28,30,31)/b29-11+.
What are the key properties of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol has a molecular weight of 495.86 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 135441205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).