3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

C23H14F6N4O2S — CID 57469114

IUPAC3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C23H14F6N4O2S/c24-22(25,26)16-5-1-3-13(9-16)19-12-20(23(27,28)29)33-21(32-19)15-7-8-31-18(11-15)14-4-2-6-17(10-14)36(30,34)35/h1-12H,(H2,30,34,35)
InChIKeyZJNQXHOCYLHTTI-UHFFFAOYSA-N
MW524.45 g/mol
LogP5.56
Rot. Bonds4

About 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 57469114) has the molecular formula C23H14F6N4O2S and a molecular weight of 524.45 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID57469114
Molecular FormulaC23H14F6N4O2S
Molecular Weight524.45 g/mol
Exact Mass524.07
IUPAC Name3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C23H14F6N4O2S/c24-22(25,26)16-5-1-3-13(9-16)19-12-20(23(27,28)29)33-21(32-19)15-7-8-31-18(11-15)14-4-2-6-17(10-14)36(30,34)35/h1-12H,(H2,30,34,35)
InChIKeyZJNQXHOCYLHTTI-UHFFFAOYSA-N
XLogP5.56
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
CID 57469119
2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 57468773
N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
CID 150767117
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
CID 57468918
2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 86615453
3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidin-2-yl]benzenesulfonamide
CID 57469041
2-(2-phenyl-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 141215419
2-chloro-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 57468661
CID 70262336
CID 70262336
5-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]thiophene-2-sulfonamide
CID 57468902
3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 57468871
3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide
CID 57469076

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 57469114) is 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)cc(C(F)(F)F)n3)ccn2)c1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is ZJNQXHOCYLHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4O2S/c24-22(25,26)16-5-1-3-13(9-16)19-12-20(23(27,28)29)33-21(32-19)15-7-8-31-18(11-15)14-4-2-6-17(10-14)36(30,34)35/h1-12H,(H2,30,34,35).
What are the key properties of 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 524.45 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 57469114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).