6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol

C23H26F4N6O2 — CID 89133069

IUPAC6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESC=C1C(Nc2cccc(C(F)(F)F)c2)CCC(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)C1O
InChIInChI=1S/C23H26F4N6O2/c1-14-19(30-17-4-2-3-16(11-17)23(25,26)27)6-5-15(20(14)34)12-29-32-22-28-13-18(24)21(31-22)33-7-9-35-10-8-33/h2-4,11-13,15,19-20,30,34H,1,5-10H2,(H,28,31,32)/b29-12+
InChIKeyPJGNOJQQFRJSHH-XKJRVUDJSA-N
MW494.49 g/mol
LogP3.68
Rot. Bonds6

About 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol

6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 89133069) has the molecular formula C23H26F4N6O2 and a molecular weight of 494.49 g/mol. Its IUPAC name is 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

Compound Name6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol
PubChem CID89133069
Molecular FormulaC23H26F4N6O2
Molecular Weight494.49 g/mol
Exact Mass494.21
IUPAC Name6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESC=C1C(Nc2cccc(C(F)(F)F)c2)CCC(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)C1O
InChIInChI=1S/C23H26F4N6O2/c1-14-19(30-17-4-2-3-16(11-17)23(25,26)27)6-5-15(20(14)34)12-29-32-22-28-13-18(24)21(31-22)33-7-9-35-10-8-33/h2-4,11-13,15,19-20,30,34H,1,5-10H2,(H,28,31,32)/b29-12+
InChIKeyPJGNOJQQFRJSHH-XKJRVUDJSA-N
XLogP3.68
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The IUPAC name of 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 89133069) is 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol.
What is the SMILES notation for 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The canonical SMILES for 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol is C=C1C(Nc2cccc(C(F)(F)F)c2)CCC(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)C1O.
What is the InChIKey of 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The InChIKey is PJGNOJQQFRJSHH-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H26F4N6O2/c1-14-19(30-17-4-2-3-16(11-17)23(25,26)27)6-5-15(20(14)34)12-29-32-22-28-13-18(24)21(31-22)33-7-9-35-10-8-33/h2-4,11-13,15,19-20,30,34H,1,5-10H2,(H,28,31,32)/b29-12+.
What are the key properties of 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol?
6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol has a molecular weight of 494.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 89133069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).