8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

C24H28F3N5O4S — CID 170266908

About 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 170266908) has the molecular formula C24H28F3N5O4S and a molecular weight of 539.58 g/mol. Its IUPAC name is 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 170266908
• Molecular Formula: C24H28F3N5O4S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.18
• IUPAC Name: 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• SMILES: O=C1NC2(CCN(c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)CC2)CO1
• InChI: InChI=1S/C24H28F3N5O4S/c25-24(26,27)17-1-6-21(28-15-17)29-18-7-11-32(12-8-18)37(34,35)20-4-2-19(3-5-20)31-13-9-23(10-14-31)16-36-22(33)30-23/h1-6,15,18H,7-14,16H2,(H,28,29)(H,30,33)
• InChIKey: YFXMXZNOSFYSJX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (CID 170266908) is 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is O=C1NC2(CCN(c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)CC2)CO1.

What is the InChIKey of 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The InChIKey is YFXMXZNOSFYSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4S/c25-24(26,27)17-1-6-21(28-15-17)29-18-7-11-32(12-8-18)37(34,35)20-4-2-19(3-5-20)31-13-9-23(10-14-31)16-36-22(33)30-23/h1-6,15,18H,7-14,16H2,(H,28,29)(H,30,33).

What are the key properties of 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 539.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 170266908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).