5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C18H11F6N3O2S — CID 3314010

IUPAC5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H11F6N3O2S/c1-30(28,29)13-9-26-16(10-6-7-14(25-8-10)18(22,23)24)27-15(13)11-4-2-3-5-12(11)17(19,20)21/h2-9H,1H3
InChIKeyOMHPADXOFKJBTG-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.65
Rot. Bonds3

About 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 3314010) has the molecular formula C18H11F6N3O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID3314010
Molecular FormulaC18H11F6N3O2S
Molecular Weight447.36 g/mol
Exact Mass447.05
IUPAC Name5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H11F6N3O2S/c1-30(28,29)13-9-26-16(10-6-7-14(25-8-10)18(22,23)24)27-15(13)11-4-2-3-5-12(11)17(19,20)21/h2-9H,1H3
InChIKeyOMHPADXOFKJBTG-UHFFFAOYSA-N
XLogP4.65
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 3314010) is 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is CS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is OMHPADXOFKJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O2S/c1-30(28,29)13-9-26-16(10-6-7-14(25-8-10)18(22,23)24)27-15(13)11-4-2-3-5-12(11)17(19,20)21/h2-9H,1H3.
What are the key properties of 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 447.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 3314010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).