4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide

C14H11Cl3FN3OS — CID 5005436

IUPAC4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide
SMILESCc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C14H11Cl3FN3OS/c1-8-6-11(20-7-19-8)23-13(14(15,16)17)21-12(22)9-2-4-10(18)5-3-9/h2-7,13H,1H3,(H,21,22)
InChIKeyPBZGELPWAJAECO-UHFFFAOYSA-N
MW394.69 g/mol
LogP4.14
Rot. Bonds4

About 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide

4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide (PubChem CID 5005436) has the molecular formula C14H11Cl3FN3OS and a molecular weight of 394.69 g/mol. Its IUPAC name is 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide
PubChem CID5005436
Molecular FormulaC14H11Cl3FN3OS
Molecular Weight394.69 g/mol
Exact Mass392.97
IUPAC Name4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide
SMILESCc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C14H11Cl3FN3OS/c1-8-6-11(20-7-19-8)23-13(14(15,16)17)21-12(22)9-2-4-10(18)5-3-9/h2-7,13H,1H3,(H,21,22)
InChIKeyPBZGELPWAJAECO-UHFFFAOYSA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
CID 2392581
N-[2,2,2-Trichloro-1-(pyrimidin-4-ylsulfanyl)-ethyl]-benzamide
CID 2830410
N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide
CID 871711
N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide
CID 4096605
N-(4-fluorobenzyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11522988
N-[2,2,2-trichloro-1-(pyrimidin-2-ylsulfanyl)ethyl]benzamide
CID 3090181
N-[(4,6-dimethylpyrimidin-2-ylthio)methyl](4-fluorophenyl)carboxamide
CID 664776
N-[(4-pyrimidinylthio)methyl]benzamide
CID 701085
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 741406
N-[1-(4,6-dimethylpyrimidin-2-ylthio)-2,2,2-trichloroethyl]benzamide
CID 2843608
2-Fluoro-N-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}ethyl)benzamide
CID 3145560
N-(2-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)ethyl)-2-(methylthio)benzamide
CID 71796968

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide (CID 5005436) is 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide is Cc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1.
What is the InChIKey of 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide?
The InChIKey is PBZGELPWAJAECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3FN3OS/c1-8-6-11(20-7-19-8)23-13(14(15,16)17)21-12(22)9-2-4-10(18)5-3-9/h2-7,13H,1H3,(H,21,22).
What are the key properties of 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide?
4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide has a molecular weight of 394.69 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]benzamide is sourced from PubChem (CID 5005436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).