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

C18H15F6N3O3S — CID 88932865

IUPAC2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H15F6N3O3S/c19-17(20,21)11-2-1-3-12(8-11)31(29,30)13-6-10(7-13)9-26-15(28)14-4-5-25-16(27-14)18(22,23)24/h1-5,8,10,13H,6-7,9H2,(H,26,28)
InChIKeyGUKARFPKAREJCB-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.50
Rot. Bonds5

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

2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide (PubChem CID 88932865) has the molecular formula C18H15F6N3O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide
PubChem CID88932865
Molecular FormulaC18H15F6N3O3S
Molecular Weight467.39 g/mol
Exact Mass467.07
IUPAC Name2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H15F6N3O3S/c19-17(20,21)11-2-1-3-12(8-11)31(29,30)13-6-10(7-13)9-26-15(28)14-4-5-25-16(27-14)18(22,23)24/h1-5,8,10,13H,6-7,9H2,(H,26,28)
InChIKeyGUKARFPKAREJCB-UHFFFAOYSA-N
XLogP3.50
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide (CID 88932865) is 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide is O=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide?
The InChIKey is GUKARFPKAREJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3S/c19-17(20,21)11-2-1-3-12(8-11)31(29,30)13-6-10(7-13)9-26-15(28)14-4-5-25-16(27-14)18(22,23)24/h1-5,8,10,13H,6-7,9H2,(H,26,28).
What are the key properties of 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide?
2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide has a molecular weight of 467.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 88932865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).