4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine

C22H15F3N2OS — CID 3783532

IUPAC4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
SMILESFC(F)(F)c1ccc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1
InChIInChI=1S/C22H15F3N2OS/c23-22(24,25)17-7-3-15(4-8-17)14-28-18-9-5-16(6-10-18)21-26-12-11-19(27-21)20-2-1-13-29-20/h1-13H,14H2
InChIKeyCOHUUYNDQLALFX-UHFFFAOYSA-N
MW412.44 g/mol
LogP6.47
Rot. Bonds5

About 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine

4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine (PubChem CID 3783532) has the molecular formula C22H15F3N2OS and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
PubChem CID3783532
Molecular FormulaC22H15F3N2OS
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
SMILESFC(F)(F)c1ccc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1
InChIInChI=1S/C22H15F3N2OS/c23-22(24,25)17-7-3-15(4-8-17)14-28-18-9-5-16(6-10-18)21-26-12-11-19(27-21)20-2-1-13-29-20/h1-13H,14H2
InChIKeyCOHUUYNDQLALFX-UHFFFAOYSA-N
XLogP6.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
The IUPAC name of 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine (CID 3783532) is 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine.
What is the SMILES notation for 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
The canonical SMILES for 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine is FC(F)(F)c1ccc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1.
What is the InChIKey of 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
The InChIKey is COHUUYNDQLALFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2OS/c23-22(24,25)17-7-3-15(4-8-17)14-28-18-9-5-16(6-10-18)21-26-12-11-19(27-21)20-2-1-13-29-20/h1-13H,14H2.
What are the key properties of 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine?
4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine has a molecular weight of 412.44 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine is sourced from PubChem (CID 3783532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).