4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine

C25H18ClF3N2O3S — CID 3257010

IUPAC4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF3N2O3S/c1-35(32,33)22-14-30-24(31-23(22)17-5-9-20(26)10-6-17)18-7-11-21(12-8-18)34-15-16-3-2-4-19(13-16)25(27,28)29/h2-14H,15H2,1H3
InChIKeyMUHPYUBRPARFKP-UHFFFAOYSA-N
MW518.94 g/mol
LogP6.47
Rot. Bonds6

About 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine

4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine (PubChem CID 3257010) has the molecular formula C25H18ClF3N2O3S and a molecular weight of 518.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
PubChem CID3257010
Molecular FormulaC25H18ClF3N2O3S
Molecular Weight518.94 g/mol
Exact Mass518.07
IUPAC Name4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF3N2O3S/c1-35(32,33)22-14-30-24(31-23(22)17-5-9-20(26)10-6-17)18-7-11-21(12-8-18)34-15-16-3-2-4-19(13-16)25(27,28)29/h2-14H,15H2,1H3
InChIKeyMUHPYUBRPARFKP-UHFFFAOYSA-N
XLogP6.47
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine (CID 3257010) is 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine is CS(=O)(=O)c1cnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
The InChIKey is MUHPYUBRPARFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3S/c1-35(32,33)22-14-30-24(31-23(22)17-5-9-20(26)10-6-17)18-7-11-21(12-8-18)34-15-16-3-2-4-19(13-16)25(27,28)29/h2-14H,15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine has a molecular weight of 518.94 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine is sourced from PubChem (CID 3257010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).