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

C22H13F6N5O2S — CID 25097447

IUPAC3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C22H13F6N5O2S/c23-21(24,25)18-5-4-14(11-31-18)17-10-19(22(26,27)28)33-20(32-17)13-6-7-30-16(9-13)12-2-1-3-15(8-12)36(29,34)35/h1-11H,(H2,29,34,35)
InChIKeyPMLJZMGJEBTYDR-UHFFFAOYSA-N
MW525.43 g/mol
LogP4.95
Rot. Bonds4

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

3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 25097447) has the molecular formula C22H13F6N5O2S and a molecular weight of 525.43 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID25097447
Molecular FormulaC22H13F6N5O2S
Molecular Weight525.43 g/mol
Exact Mass525.07
IUPAC Name3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C22H13F6N5O2S/c23-21(24,25)18-5-4-14(11-31-18)17-10-19(22(26,27)28)33-20(32-17)13-6-7-30-16(9-13)12-2-1-3-15(8-12)36(29,34)35/h1-11H,(H2,29,34,35)
InChIKeyPMLJZMGJEBTYDR-UHFFFAOYSA-N
XLogP4.95
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 25097447) is 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is PMLJZMGJEBTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N5O2S/c23-21(24,25)18-5-4-14(11-31-18)17-10-19(22(26,27)28)33-20(32-17)13-6-7-30-16(9-13)12-2-1-3-15(8-12)36(29,34)35/h1-11H,(H2,29,34,35).
What are the key properties of 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 525.43 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 25097447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).