2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide

C20H13F6N3O3S — CID 90100324

IUPAC2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C20H13F6N3O3S/c21-19(22,23)13-5-3-6-14(10-13)33(31,32)16-7-2-1-4-12(16)11-28-17(30)15-8-9-27-18(29-15)20(24,25)26/h1-10H,11H2,(H,28,30)
InChIKeyQWVNVHHVPKYTCV-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.28
Rot. Bonds5

About 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide

2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide (PubChem CID 90100324) has the molecular formula C20H13F6N3O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide
PubChem CID90100324
Molecular FormulaC20H13F6N3O3S
Molecular Weight489.40 g/mol
Exact Mass489.06
IUPAC Name2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C20H13F6N3O3S/c21-19(22,23)13-5-3-6-14(10-13)33(31,32)16-7-2-1-4-12(16)11-28-17(30)15-8-9-27-18(29-15)20(24,25)26/h1-10H,11H2,(H,28,30)
InChIKeyQWVNVHHVPKYTCV-UHFFFAOYSA-N
XLogP4.28
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide (CID 90100324) is 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide is O=C(NCc1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide?
The InChIKey is QWVNVHHVPKYTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O3S/c21-19(22,23)13-5-3-6-14(10-13)33(31,32)16-7-2-1-4-12(16)11-28-17(30)15-8-9-27-18(29-15)20(24,25)26/h1-10H,11H2,(H,28,30).
What are the key properties of 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide?
2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90100324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).