N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C20H18F7N3O3S — CID 88949344

IUPACN-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC(C)(C1CC(NC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7N3O3S/c1-18(2,34(32,33)14-8-11(19(22,23)24)5-12(21)9-14)10-6-13(7-10)29-16(31)15-3-4-28-17(30-15)20(25,26)27/h3-5,8-10,13H,6-7H2,1-2H3,(H,29,31)
InChIKeyVRZSSLXEJUYTFV-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.41
Rot. Bonds5

About N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 88949344) has the molecular formula C20H18F7N3O3S and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID88949344
Molecular FormulaC20H18F7N3O3S
Molecular Weight513.44 g/mol
Exact Mass513.10
IUPAC NameN-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC(C)(C1CC(NC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7N3O3S/c1-18(2,34(32,33)14-8-11(19(22,23)24)5-12(21)9-14)10-6-13(7-10)29-16(31)15-3-4-28-17(30-15)20(25,26)27/h3-5,8-10,13H,6-7H2,1-2H3,(H,29,31)
InChIKeyVRZSSLXEJUYTFV-UHFFFAOYSA-N
XLogP4.41
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 88949344) is N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CC(C)(C1CC(NC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is VRZSSLXEJUYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7N3O3S/c1-18(2,34(32,33)14-8-11(19(22,23)24)5-12(21)9-14)10-6-13(7-10)29-16(31)15-3-4-28-17(30-15)20(25,26)27/h3-5,8-10,13H,6-7H2,1-2H3,(H,29,31).
What are the key properties of N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 88949344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).