2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C16H19ClF3N3O3S — CID 169160864

IUPAC2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H19ClF3N3O3S/c17-14-12(1-2-13(21-14)16(18,19)20)27(24,25)23-9-15(10-23)7-22(8-15)11-3-5-26-6-4-11/h1-2,11H,3-10H2
InChIKeyRMGYQWLXEHIOSG-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.24
Rot. Bonds3

About 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160864) has the molecular formula C16H19ClF3N3O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160864
Molecular FormulaC16H19ClF3N3O3S
Molecular Weight425.86 g/mol
Exact Mass425.08
IUPAC Name2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H19ClF3N3O3S/c17-14-12(1-2-13(21-14)16(18,19)20)27(24,25)23-9-15(10-23)7-22(8-15)11-3-5-26-6-4-11/h1-2,11H,3-10H2
InChIKeyRMGYQWLXEHIOSG-UHFFFAOYSA-N
XLogP2.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169160864) is 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is RMGYQWLXEHIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3S/c17-14-12(1-2-13(21-14)16(18,19)20)27(24,25)23-9-15(10-23)7-22(8-15)11-3-5-26-6-4-11/h1-2,11H,3-10H2.
What are the key properties of 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 425.86 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).