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

C30H28F4N6O2 — CID 58876842

IUPAC3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol
SMILESCCc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H28F4N6O2/c1-2-19-13-24(37-25-14-22(12-23(16-25)30(32,33)34)20-4-3-5-26(41)15-20)7-6-21(19)17-36-39-29-35-18-27(31)28(38-29)40-8-10-42-11-9-40/h3-7,12-18,37,41H,2,8-11H2,1H3,(H,35,38,39)/b36-17+
InChIKeyJKUDAFSFVAEAOU-KULFSUQXSA-N
MW580.59 g/mol
LogP6.60
Rot. Bonds8

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

3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58876842) has the molecular formula C30H28F4N6O2 and a molecular weight of 580.59 g/mol. Its IUPAC name is 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol
PubChem CID58876842
Molecular FormulaC30H28F4N6O2
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Name3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol
SMILESCCc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H28F4N6O2/c1-2-19-13-24(37-25-14-22(12-23(16-25)30(32,33)34)20-4-3-5-26(41)15-20)7-6-21(19)17-36-39-29-35-18-27(31)28(38-29)40-8-10-42-11-9-40/h3-7,12-18,37,41H,2,8-11H2,1H3,(H,35,38,39)/b36-17+
InChIKeyJKUDAFSFVAEAOU-KULFSUQXSA-N
XLogP6.60
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol (CID 58876842) is 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol is CCc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol?
The InChIKey is JKUDAFSFVAEAOU-KULFSUQXSA-N. The full InChI is InChI=1S/C30H28F4N6O2/c1-2-19-13-24(37-25-14-22(12-23(16-25)30(32,33)34)20-4-3-5-26(41)15-20)7-6-21(19)17-36-39-29-35-18-27(31)28(38-29)40-8-10-42-11-9-40/h3-7,12-18,37,41H,2,8-11H2,1H3,(H,35,38,39)/b36-17+.
What are the key properties of 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol?
3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 580.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58876842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).