2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide

C21H21F6N3O3S — CID 88949346

IUPAC2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide
SMILESCC(C)(C1CC(CNC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O3S/c1-19(2,34(32,33)15-5-3-4-13(10-15)20(22,23)24)14-8-12(9-14)11-29-17(31)16-6-7-28-18(30-16)21(25,26)27/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,29,31)
InChIKeyBYNREDQBJNGPAI-UHFFFAOYSA-N
MW509.47 g/mol
LogP4.52
Rot. Bonds6

About 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide

2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide (PubChem CID 88949346) has the molecular formula C21H21F6N3O3S and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide
PubChem CID88949346
Molecular FormulaC21H21F6N3O3S
Molecular Weight509.47 g/mol
Exact Mass509.12
IUPAC Name2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide
SMILESCC(C)(C1CC(CNC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O3S/c1-19(2,34(32,33)15-5-3-4-13(10-15)20(22,23)24)14-8-12(9-14)11-29-17(31)16-6-7-28-18(30-16)21(25,26)27/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,29,31)
InChIKeyBYNREDQBJNGPAI-UHFFFAOYSA-N
XLogP4.52
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.52
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-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide (CID 88949346) is 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide is CC(C)(C1CC(CNC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide?
The InChIKey is BYNREDQBJNGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O3S/c1-19(2,34(32,33)15-5-3-4-13(10-15)20(22,23)24)14-8-12(9-14)11-29-17(31)16-6-7-28-18(30-16)21(25,26)27/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,29,31).
What are the key properties of 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide?
2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide has a molecular weight of 509.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 88949346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).