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

C25H18F6N4O3S — CID 57469119

IUPAC3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H18F6N4O3S/c1-2-38-21-12-15(6-7-18(21)24(26,27)28)20-13-22(25(29,30)31)35-23(34-20)16-8-9-33-19(11-16)14-4-3-5-17(10-14)39(32,36)37/h3-13H,2H2,1H3,(H2,32,36,37)
InChIKeyFCXXEPZBISNZFW-UHFFFAOYSA-N
MW568.50 g/mol
LogP5.96
Rot. Bonds6

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

3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 57469119) has the molecular formula C25H18F6N4O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID57469119
Molecular FormulaC25H18F6N4O3S
Molecular Weight568.50 g/mol
Exact Mass568.10
IUPAC Name3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H18F6N4O3S/c1-2-38-21-12-15(6-7-18(21)24(26,27)28)20-13-22(25(29,30)31)35-23(34-20)16-8-9-33-19(11-16)14-4-3-5-17(10-14)39(32,36)37/h3-13H,2H2,1H3,(H2,32,36,37)
InChIKeyFCXXEPZBISNZFW-UHFFFAOYSA-N
XLogP5.96
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 57469119) is 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is CCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)n2)ccc1C(F)(F)F.
What is the InChIKey of 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is FCXXEPZBISNZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O3S/c1-2-38-21-12-15(6-7-18(21)24(26,27)28)20-13-22(25(29,30)31)35-23(34-20)16-8-9-33-19(11-16)14-4-3-5-17(10-14)39(32,36)37/h3-13H,2H2,1H3,(H2,32,36,37).
What are the key properties of 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 568.50 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 57469119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).