1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone

C20H16F3N3O3S — CID 167993363

IUPAC1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(Nc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)nc1S(C)(=O)=O
InChIInChI=1S/C20H16F3N3O3S/c1-12(27)16-18(24-15-10-6-9-14(11-15)20(21,22)23)25-17(13-7-4-3-5-8-13)26-19(16)30(2,28)29/h3-11H,1-2H3,(H,24,25,26)
InChIKeyFOQGWRBVTDKKDK-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.51
Rot. Bonds5

About 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone

1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 167993363) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
PubChem CID167993363
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(Nc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)nc1S(C)(=O)=O
InChIInChI=1S/C20H16F3N3O3S/c1-12(27)16-18(24-15-10-6-9-14(11-15)20(21,22)23)25-17(13-7-4-3-5-8-13)26-19(16)30(2,28)29/h3-11H,1-2H3,(H,24,25,26)
InChIKeyFOQGWRBVTDKKDK-UHFFFAOYSA-N
XLogP4.51
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 2790095
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
4-N-cyclopropyl-2-phenyl-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112879538
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
6-N,2,5-trimethyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80736431
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 43854625
2-[4-phenyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetamide
CID 16738864
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
CID 90410657
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
3-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]benzamide
CID 122422474

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone (CID 167993363) is 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone is CC(=O)c1c(Nc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)nc1S(C)(=O)=O.
What is the InChIKey of 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
The InChIKey is FOQGWRBVTDKKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-12(27)16-18(24-15-10-6-9-14(11-15)20(21,22)23)25-17(13-7-4-3-5-8-13)26-19(16)30(2,28)29/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 435.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 167993363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).