5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine

C27H33F5N2O3S — CID 70262063

IUPAC5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine
SMILESC=C(N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)(C)Oc1ccc(C(C)(F)F)cn1
InChIInChI=1S/C27H33F5N2O3S/c1-18(24(2,3)37-23-11-10-21(17-33-23)26(6,28)29)34-14-12-19(13-15-34)25(4,5)38(35,36)22-9-7-8-20(16-22)27(30,31)32/h7-11,16-17,19H,1,12-15H2,2-6H3
InChIKeyNHDDFFOAXAENHY-UHFFFAOYSA-N
MW560.63 g/mol
LogP6.85
Rot. Bonds8

About 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine

5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine (PubChem CID 70262063) has the molecular formula C27H33F5N2O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine
PubChem CID70262063
Molecular FormulaC27H33F5N2O3S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine
SMILESC=C(N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)(C)Oc1ccc(C(C)(F)F)cn1
InChIInChI=1S/C27H33F5N2O3S/c1-18(24(2,3)37-23-11-10-21(17-33-23)26(6,28)29)34-14-12-19(13-15-34)25(4,5)38(35,36)22-9-7-8-20(16-22)27(30,31)32/h7-11,16-17,19H,1,12-15H2,2-6H3
InChIKeyNHDDFFOAXAENHY-UHFFFAOYSA-N
XLogP6.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine?
The IUPAC name of 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine (CID 70262063) is 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine is C=C(N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)(C)Oc1ccc(C(C)(F)F)cn1.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine?
The InChIKey is NHDDFFOAXAENHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N2O3S/c1-18(24(2,3)37-23-11-10-21(17-33-23)26(6,28)29)34-14-12-19(13-15-34)25(4,5)38(35,36)22-9-7-8-20(16-22)27(30,31)32/h7-11,16-17,19H,1,12-15H2,2-6H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine?
5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine has a molecular weight of 560.63 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-[2-methyl-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]but-3-en-2-yl]oxypyridine is sourced from PubChem (CID 70262063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).