N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide

C20H17F3N4O3S — CID 10003892

IUPACN-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
SMILESCC(=O)N(N)c1nc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1
InChIInChI=1S/C20H17F3N4O3S/c1-12(28)27(24)18-16(13-6-4-3-5-7-13)17(25-19(26-18)20(21,22)23)14-8-10-15(11-9-14)31(2,29)30/h3-11H,24H2,1-2H3
InChIKeyBMMAFXJTQCGQGG-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.46
Rot. Bonds4

About N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide

N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide (PubChem CID 10003892) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound NameN-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
PubChem CID10003892
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC NameN-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
SMILESCC(=O)N(N)c1nc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1
InChIInChI=1S/C20H17F3N4O3S/c1-12(28)27(24)18-16(13-6-4-3-5-7-13)17(25-19(26-18)20(21,22)23)14-8-10-15(11-9-14)31(2,29)30/h3-11H,24H2,1-2H3
InChIKeyBMMAFXJTQCGQGG-UHFFFAOYSA-N
XLogP3.46
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The IUPAC name of N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide (CID 10003892) is N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The canonical SMILES for N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide is CC(=O)N(N)c1nc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1.
What is the InChIKey of N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The InChIKey is BMMAFXJTQCGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-12(28)27(24)18-16(13-6-4-3-5-7-13)17(25-19(26-18)20(21,22)23)14-8-10-15(11-9-14)31(2,29)30/h3-11H,24H2,1-2H3.
What are the key properties of N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide has a molecular weight of 450.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 10003892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).