3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide

C22H18ClF4N5O3 — CID 58876992

IUPAC3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(-c2cccc(C(F)(F)F)c2)c(Cl)c1O
InChIInChI=1S/C22H18ClF4N5O3/c23-17-14(12-2-1-3-13(10-12)22(25,26)27)4-5-15(18(17)33)20(34)30-31-21-28-11-16(24)19(29-21)32-6-8-35-9-7-32/h1-5,10-11,33H,6-9H2,(H,30,34)(H,28,29,31)
InChIKeyKXJJCVJBJSBPBY-UHFFFAOYSA-N
MW511.86 g/mol
LogP4.25
Rot. Bonds5

About 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide (PubChem CID 58876992) has the molecular formula C22H18ClF4N5O3 and a molecular weight of 511.86 g/mol. Its IUPAC name is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
PubChem CID58876992
Molecular FormulaC22H18ClF4N5O3
Molecular Weight511.86 g/mol
Exact Mass511.10
IUPAC Name3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(-c2cccc(C(F)(F)F)c2)c(Cl)c1O
InChIInChI=1S/C22H18ClF4N5O3/c23-17-14(12-2-1-3-13(10-12)22(25,26)27)4-5-15(18(17)33)20(34)30-31-21-28-11-16(24)19(29-21)32-6-8-35-9-7-32/h1-5,10-11,33H,6-9H2,(H,30,34)(H,28,29,31)
InChIKeyKXJJCVJBJSBPBY-UHFFFAOYSA-N
XLogP4.25
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.86
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide (CID 58876992) is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(-c2cccc(C(F)(F)F)c2)c(Cl)c1O.
What is the InChIKey of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
The InChIKey is KXJJCVJBJSBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O3/c23-17-14(12-2-1-3-13(10-12)22(25,26)27)4-5-15(18(17)33)20(34)30-31-21-28-11-16(24)19(29-21)32-6-8-35-9-7-32/h1-5,10-11,33H,6-9H2,(H,30,34)(H,28,29,31).
What are the key properties of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide has a molecular weight of 511.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide is sourced from PubChem (CID 58876992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).