2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C16H19ClF3N3O3S — CID 169161265

IUPAC2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1cnc(Cl)c(C(F)(F)F)c1)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H19ClF3N3O3S/c17-14-13(16(18,19)20)5-12(6-21-14)27(24,25)23-9-15(10-23)7-22(8-15)11-1-3-26-4-2-11/h5-6,11H,1-4,7-10H2
InChIKeyFPFMVKKUAPCWRC-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.24
Rot. Bonds3

About 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161265) has the molecular formula C16H19ClF3N3O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161265
Molecular FormulaC16H19ClF3N3O3S
Molecular Weight425.86 g/mol
Exact Mass425.08
IUPAC Name2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1cnc(Cl)c(C(F)(F)F)c1)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H19ClF3N3O3S/c17-14-13(16(18,19)20)5-12(6-21-14)27(24,25)23-9-15(10-23)7-22(8-15)11-1-3-26-4-2-11/h5-6,11H,1-4,7-10H2
InChIKeyFPFMVKKUAPCWRC-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-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169161265) is 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1cnc(Cl)c(C(F)(F)F)c1)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is FPFMVKKUAPCWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3S/c17-14-13(16(18,19)20)5-12(6-21-14)27(24,25)23-9-15(10-23)7-22(8-15)11-1-3-26-4-2-11/h5-6,11H,1-4,7-10H2.
What are the key properties of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[6-chloro-5-(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-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).