2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide

C23H19F6N3O3S — CID 71717433

IUPAC2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2CCNCC2)cc1F
InChIInChI=1S/C23H19F6N3O3S/c24-15-2-4-22(31-12-15)32-36(33,34)21-11-17(25)20(10-18(21)26)35-19-3-1-14(23(27,28)29)9-16(19)13-5-7-30-8-6-13/h1-4,9-13,30H,5-8H2,(H,31,32)
InChIKeyQXQPHUYQYSHKRG-UHFFFAOYSA-N
MW531.48 g/mol
LogP5.58
Rot. Bonds6

About 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide

2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 71717433) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID71717433
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC Name2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2CCNCC2)cc1F
InChIInChI=1S/C23H19F6N3O3S/c24-15-2-4-22(31-12-15)32-36(33,34)21-11-17(25)20(10-18(21)26)35-19-3-1-14(23(27,28)29)9-16(19)13-5-7-30-8-6-13/h1-4,9-13,30H,5-8H2,(H,31,32)
InChIKeyQXQPHUYQYSHKRG-UHFFFAOYSA-N
XLogP5.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 71717433) is 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide is O=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2CCNCC2)cc1F.
What is the InChIKey of 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is QXQPHUYQYSHKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3S/c24-15-2-4-22(31-12-15)32-36(33,34)21-11-17(25)20(10-18(21)26)35-19-3-1-14(23(27,28)29)9-16(19)13-5-7-30-8-6-13/h1-4,9-13,30H,5-8H2,(H,31,32).
What are the key properties of 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 531.48 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(5-fluoro-2-pyridinyl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 71717433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).