3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide

C22H19ClF3N5O3 — CID 143471368

IUPAC3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(-c2cccc(C(F)F)c2)cc(Cl)c1O
InChIInChI=1S/C22H19ClF3N5O3/c23-16-10-14(12-2-1-3-13(8-12)19(25)26)9-15(18(16)32)21(33)29-30-22-27-11-17(24)20(28-22)31-4-6-34-7-5-31/h1-3,8-11,19,32H,4-7H2,(H,29,33)(H,27,28,30)
InChIKeyPCNAJFHIVOZTGH-UHFFFAOYSA-N
MW493.87 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide

3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide (PubChem CID 143471368) has the molecular formula C22H19ClF3N5O3 and a molecular weight of 493.87 g/mol. Its IUPAC name is 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide.

Molecular Properties

Compound Name3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide
PubChem CID143471368
Molecular FormulaC22H19ClF3N5O3
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Name3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(-c2cccc(C(F)F)c2)cc(Cl)c1O
InChIInChI=1S/C22H19ClF3N5O3/c23-16-10-14(12-2-1-3-13(8-12)19(25)26)9-15(18(16)32)21(33)29-30-22-27-11-17(24)20(28-22)31-4-6-34-7-5-31/h1-3,8-11,19,32H,4-7H2,(H,29,33)(H,27,28,30)
InChIKeyPCNAJFHIVOZTGH-UHFFFAOYSA-N
XLogP4.17
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 54.17
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-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide?
The IUPAC name of 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide (CID 143471368) is 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide.
What is the SMILES notation for 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide?
The canonical SMILES for 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(-c2cccc(C(F)F)c2)cc(Cl)c1O.
What is the InChIKey of 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide?
The InChIKey is PCNAJFHIVOZTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3/c23-16-10-14(12-2-1-3-13(8-12)19(25)26)9-15(18(16)32)21(33)29-30-22-27-11-17(24)20(28-22)31-4-6-34-7-5-31/h1-3,8-11,19,32H,4-7H2,(H,29,33)(H,27,28,30).
What are the key properties of 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide?
3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide has a molecular weight of 493.87 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(difluoromethyl)phenyl]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxybenzohydrazide is sourced from PubChem (CID 143471368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).