(3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

C28H32F3N5O4S — CID 170282543

About (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

(3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 170282543) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
• PubChem CID: 170282543
• Molecular Formula: C28H32F3N5O4S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.21
• IUPAC Name: (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
• SMILES: CC(C)(O)C1CN(c2cc(-c3ccc(S(=O)(=O)N4CC[C@@H](Nc5ccc(C(F)(F)F)cn5)[C@@H](O)C4)cc3)ccn2)C1
• InChI: InChI=1S/C28H32F3N5O4S/c1-27(2,38)21-15-35(16-21)26-13-19(9-11-32-26)18-3-6-22(7-4-18)41(39,40)36-12-10-23(24(37)17-36)34-25-8-5-20(14-33-25)28(29,30)31/h3-9,11,13-14,21,23-24,37-38H,10,12,15-17H2,1-2H3,(H,33,34)/t23-,24+/m1/s1
• InChIKey: HPPQKOSKUCUGEG-RPWUZVMVSA-N
• XLogP: 3.61
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The IUPAC name of (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 170282543) is (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The canonical SMILES for (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is CC(C)(O)C1CN(c2cc(-c3ccc(S(=O)(=O)N4CC[C@@H](Nc5ccc(C(F)(F)F)cn5)[C@@H](O)C4)cc3)ccn2)C1.

What is the InChIKey of (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The InChIKey is HPPQKOSKUCUGEG-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-27(2,38)21-15-35(16-21)26-13-19(9-11-32-26)18-3-6-22(7-4-18)41(39,40)36-12-10-23(24(37)17-36)34-25-8-5-20(14-33-25)28(29,30)31/h3-9,11,13-14,21,23-24,37-38H,10,12,15-17H2,1-2H3,(H,33,34)/t23-,24+/m1/s1.

What are the key properties of (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

(3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 591.66 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 170282543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).