N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C19H16F7N3O3S — CID 51042031

IUPACN-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C19H16F7N3O3S/c20-17(33(31,32)13-3-1-2-11(10-13)18(21,22)23)7-4-12(5-8-17)28-15(30)14-6-9-27-16(29-14)19(24,25)26/h1-3,6,9-10,12H,4-5,7-8H2,(H,28,30)
InChIKeyKHQGKYJTIOAENZ-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.33
Rot. Bonds4

About N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 51042031) has the molecular formula C19H16F7N3O3S and a molecular weight of 499.41 g/mol. Its IUPAC name is N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID51042031
Molecular FormulaC19H16F7N3O3S
Molecular Weight499.41 g/mol
Exact Mass499.08
IUPAC NameN-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C19H16F7N3O3S/c20-17(33(31,32)13-3-1-2-11(10-13)18(21,22)23)7-4-12(5-8-17)28-15(30)14-6-9-27-16(29-14)19(24,25)26/h1-3,6,9-10,12H,4-5,7-8H2,(H,28,30)
InChIKeyKHQGKYJTIOAENZ-UHFFFAOYSA-N
XLogP4.33
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 51042031) is N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is O=C(NC1CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is KHQGKYJTIOAENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N3O3S/c20-17(33(31,32)13-3-1-2-11(10-13)18(21,22)23)7-4-12(5-8-17)28-15(30)14-6-9-27-16(29-14)19(24,25)26/h1-3,6,9-10,12H,4-5,7-8H2,(H,28,30).
What are the key properties of N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 499.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 51042031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).