3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane

C25H28ClF4N5O3 — CID 143471272

IUPAC3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane
SMILESCCN(CC)c1nc(NNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2O)ncc1F.CCOC
InChIInChI=1S/C22H20ClF4N5O2.C3H8O/c1-3-32(4-2)19-16(24)11-28-21(29-19)31-30-20(34)15-9-8-14(17(23)18(15)33)12-6-5-7-13(10-12)22(25,26)27;1-3-4-2/h5-11,33H,3-4H2,1-2H3,(H,30,34)(H,28,29,31);3H2,1-2H3
InChIKeyZAEJCYNSKYZMFV-UHFFFAOYSA-N
MW557.98 g/mol
LogP5.92
Rot. Bonds8

About 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane

3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane (PubChem CID 143471272) has the molecular formula C25H28ClF4N5O3 and a molecular weight of 557.98 g/mol. Its IUPAC name is 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane.

Molecular Properties

Compound Name3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane
PubChem CID143471272
Molecular FormulaC25H28ClF4N5O3
Molecular Weight557.98 g/mol
Exact Mass557.18
IUPAC Name3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane
SMILESCCN(CC)c1nc(NNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2O)ncc1F.CCOC
InChIInChI=1S/C22H20ClF4N5O2.C3H8O/c1-3-32(4-2)19-16(24)11-28-21(29-19)31-30-20(34)15-9-8-14(17(23)18(15)33)12-6-5-7-13(10-12)22(25,26)27;1-3-4-2/h5-11,33H,3-4H2,1-2H3,(H,30,34)(H,28,29,31);3H2,1-2H3
InChIKeyZAEJCYNSKYZMFV-UHFFFAOYSA-N
XLogP5.92
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
CID 58876873
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 58876992
3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
CID 58877006
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
CID 58877072
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 58877145
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 143727626
3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 143471273
3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide
CID 143471368
1-[3-Chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone
CID 157051775
3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzamide
CID 157632285
1-[3-Chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
CID 158932609
1-[3-Chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone
CID 58942537

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane?
The IUPAC name of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane (CID 143471272) is 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane.
What is the SMILES notation for 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane?
The canonical SMILES for 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane is CCN(CC)c1nc(NNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2O)ncc1F.CCOC.
What is the InChIKey of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane?
The InChIKey is ZAEJCYNSKYZMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N5O2.C3H8O/c1-3-32(4-2)19-16(24)11-28-21(29-19)31-30-20(34)15-9-8-14(17(23)18(15)33)12-6-5-7-13(10-12)22(25,26)27;1-3-4-2/h5-11,33H,3-4H2,1-2H3,(H,30,34)(H,28,29,31);3H2,1-2H3.
What are the key properties of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane?
3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane has a molecular weight of 557.98 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide;methoxyethane is sourced from PubChem (CID 143471272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).