N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C18H16F7N3O3S — CID 51039874

IUPACN-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC(C)(CCNC(=O)c1ccnc(C(F)(F)F)n1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F7N3O3S/c1-16(2,32(30,31)12-8-10(17(20,21)22)7-11(19)9-12)4-6-26-14(29)13-3-5-27-15(28-13)18(23,24)25/h3,5,7-9H,4,6H2,1-2H3,(H,26,29)
InChIKeyRANJUFRSGARKSL-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.03
Rot. Bonds6

About N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 51039874) has the molecular formula C18H16F7N3O3S and a molecular weight of 487.40 g/mol. Its IUPAC name is N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID51039874
Molecular FormulaC18H16F7N3O3S
Molecular Weight487.40 g/mol
Exact Mass487.08
IUPAC NameN-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC(C)(CCNC(=O)c1ccnc(C(F)(F)F)n1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F7N3O3S/c1-16(2,32(30,31)12-8-10(17(20,21)22)7-11(19)9-12)4-6-26-14(29)13-3-5-27-15(28-13)18(23,24)25/h3,5,7-9H,4,6H2,1-2H3,(H,26,29)
InChIKeyRANJUFRSGARKSL-UHFFFAOYSA-N
XLogP4.03
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 51039874) is N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CC(C)(CCNC(=O)c1ccnc(C(F)(F)F)n1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is RANJUFRSGARKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F7N3O3S/c1-16(2,32(30,31)12-8-10(17(20,21)22)7-11(19)9-12)4-6-26-14(29)13-3-5-27-15(28-13)18(23,24)25/h3,5,7-9H,4,6H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 487.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 51039874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).