2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C16H9F5N2O2S2 — CID 134201980

IUPAC2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H9F5N2O2S2/c17-10-4-9(5-11(18)6-10)8-27(24,25)15-22-12(13-2-1-3-26-13)7-14(23-15)16(19,20)21/h1-7H,8H2
InChIKeyXBSTYPIQDNXPBB-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.48
Rot. Bonds4

About 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201980) has the molecular formula C16H9F5N2O2S2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201980
Molecular FormulaC16H9F5N2O2S2
Molecular Weight420.38 g/mol
Exact Mass420.00
IUPAC Name2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H9F5N2O2S2/c17-10-4-9(5-11(18)6-10)8-27(24,25)15-22-12(13-2-1-3-26-13)7-14(23-15)16(19,20)21/h1-7H,8H2
InChIKeyXBSTYPIQDNXPBB-UHFFFAOYSA-N
XLogP4.48
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201980) is 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is O=S(=O)(Cc1cc(F)cc(F)c1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is XBSTYPIQDNXPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O2S2/c17-10-4-9(5-11(18)6-10)8-27(24,25)15-22-12(13-2-1-3-26-13)7-14(23-15)16(19,20)21/h1-7H,8H2.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 420.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).