4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide

C17H17Cl3FN3O2S — CID 3404157

IUPAC4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
SMILESCCCSc1nc(C)cc(OC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H17Cl3FN3O2S/c1-3-8-27-16-22-10(2)9-13(23-16)26-15(17(18,19)20)24-14(25)11-4-6-12(21)7-5-11/h4-7,9,15H,3,8H2,1-2H3,(H,24,25)
InChIKeyNKCYNGOHVXIANP-UHFFFAOYSA-N
MW452.77 g/mol
LogP4.93
Rot. Bonds7

About 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide

4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide (PubChem CID 3404157) has the molecular formula C17H17Cl3FN3O2S and a molecular weight of 452.77 g/mol. Its IUPAC name is 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
PubChem CID3404157
Molecular FormulaC17H17Cl3FN3O2S
Molecular Weight452.77 g/mol
Exact Mass451.01
IUPAC Name4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
SMILESCCCSc1nc(C)cc(OC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H17Cl3FN3O2S/c1-3-8-27-16-22-10(2)9-13(23-16)26-15(17(18,19)20)24-14(25)11-4-6-12(21)7-5-11/h4-7,9,15H,3,8H2,1-2H3,(H,24,25)
InChIKeyNKCYNGOHVXIANP-UHFFFAOYSA-N
XLogP4.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 7114834
N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 7537364
N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 4215260
N-[(1R)-2,2-dichloro-1-[4-methyl-6-[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethoxy]pyrimidin-2-yl]sulfanylethyl]-2,2-dimethylpropanamide
CID 98175255
ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095
N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
CID 911242
S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate
CID 5074243
methyl 6-methyl-2-propylsulfanylpyrimidine-4-carboxylate
CID 144808196
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
CID 40663094

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide (CID 3404157) is 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide is CCCSc1nc(C)cc(OC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide?
The InChIKey is NKCYNGOHVXIANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3FN3O2S/c1-3-8-27-16-22-10(2)9-13(23-16)26-15(17(18,19)20)24-14(25)11-4-6-12(21)7-5-11/h4-7,9,15H,3,8H2,1-2H3,(H,24,25).
What are the key properties of 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide?
4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide has a molecular weight of 452.77 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide is sourced from PubChem (CID 3404157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).