N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide

C31H30F4N6O3 — CID 58876827

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide
SMILESCCCc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H30F4N6O3/c1-2-5-19-15-22(37-23-16-20(14-21(17-23)31(33,34)35)24-6-3-4-7-27(24)42)8-9-25(19)29(43)39-40-30-36-18-26(32)28(38-30)41-10-12-44-13-11-41/h3-4,6-9,14-18,37,42H,2,5,10-13H2,1H3,(H,39,43)(H,36,38,40)
InChIKeyLOPPVVZQVGBVNL-UHFFFAOYSA-N
MW610.61 g/mol
LogP6.30
Rot. Bonds9

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide (PubChem CID 58876827) has the molecular formula C31H30F4N6O3 and a molecular weight of 610.61 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide
PubChem CID58876827
Molecular FormulaC31H30F4N6O3
Molecular Weight610.61 g/mol
Exact Mass610.23
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide
SMILESCCCc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H30F4N6O3/c1-2-5-19-15-22(37-23-16-20(14-21(17-23)31(33,34)35)24-6-3-4-7-27(24)42)8-9-25(19)29(43)39-40-30-36-18-26(32)28(38-30)41-10-12-44-13-11-41/h3-4,6-9,14-18,37,42H,2,5,10-13H2,1H3,(H,39,43)(H,36,38,40)
InChIKeyLOPPVVZQVGBVNL-UHFFFAOYSA-N
XLogP6.30
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide (CID 58876827) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide is CCCc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide?
The InChIKey is LOPPVVZQVGBVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O3/c1-2-5-19-15-22(37-23-16-20(14-21(17-23)31(33,34)35)24-6-3-4-7-27(24)42)8-9-25(19)29(43)39-40-30-36-18-26(32)28(38-30)41-10-12-44-13-11-41/h3-4,6-9,14-18,37,42H,2,5,10-13H2,1H3,(H,39,43)(H,36,38,40).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide has a molecular weight of 610.61 g/mol, XLogP of 6.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide is sourced from PubChem (CID 58876827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).