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

C20H16F4N4O3S — CID 10479737

IUPACN-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
SMILESCC(=O)N(N)c1nc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1F
InChIInChI=1S/C20H16F4N4O3S/c1-11(29)28(25)18-16(14-5-3-4-6-15(14)21)17(26-19(27-18)20(22,23)24)12-7-9-13(10-8-12)32(2,30)31/h3-10H,25H2,1-2H3
InChIKeyKISZPZXSVWXAAL-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.60
Rot. Bonds4

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

N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide (PubChem CID 10479737) has the molecular formula C20H16F4N4O3S and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound NameN-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
PubChem CID10479737
Molecular FormulaC20H16F4N4O3S
Molecular Weight468.43 g/mol
Exact Mass468.09
IUPAC NameN-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
SMILESCC(=O)N(N)c1nc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1F
InChIInChI=1S/C20H16F4N4O3S/c1-11(29)28(25)18-16(14-5-3-4-6-15(14)21)17(26-19(27-18)20(22,23)24)12-7-9-13(10-8-12)32(2,30)31/h3-10H,25H2,1-2H3
InChIKeyKISZPZXSVWXAAL-UHFFFAOYSA-N
XLogP3.60
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.60
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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Related Compounds

[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
CID 24962678
4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 87332875
3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
CID 154084500
ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 24957542
1-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 175832347
2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914507
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
CID 68627815
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid
CID 67646723
2-(4-methylsulfonylphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 122222300

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The IUPAC name of N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide (CID 10479737) is N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The canonical SMILES for N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide is CC(=O)N(N)c1nc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1F.
What is the InChIKey of N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The InChIKey is KISZPZXSVWXAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O3S/c1-11(29)28(25)18-16(14-5-3-4-6-15(14)21)17(26-19(27-18)20(22,23)24)12-7-9-13(10-8-12)32(2,30)31/h3-10H,25H2,1-2H3.
What are the key properties of N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide has a molecular weight of 468.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 10479737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).