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

C17H21ClF3N3O3S — CID 169161327

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ncc(C(F)(F)F)cc1Cl)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H21ClF3N3O3S/c18-14-5-13(17(19,20)21)6-22-15(14)28(25,26)24-10-16(11-24)8-23(9-16)7-12-1-3-27-4-2-12/h5-6,12H,1-4,7-11H2
InChIKeyHXTHVDPLGQIPIR-UHFFFAOYSA-N
MW439.89 g/mol
LogP2.49
Rot. Bonds4

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161327) has the molecular formula C17H21ClF3N3O3S and a molecular weight of 439.89 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161327
Molecular FormulaC17H21ClF3N3O3S
Molecular Weight439.89 g/mol
Exact Mass439.09
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ncc(C(F)(F)F)cc1Cl)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H21ClF3N3O3S/c18-14-5-13(17(19,20)21)6-22-15(14)28(25,26)24-10-16(11-24)8-23(9-16)7-12-1-3-27-4-2-12/h5-6,12H,1-4,7-11H2
InChIKeyHXTHVDPLGQIPIR-UHFFFAOYSA-N
XLogP2.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169161327) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ncc(C(F)(F)F)cc1Cl)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is HXTHVDPLGQIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O3S/c18-14-5-13(17(19,20)21)6-22-15(14)28(25,26)24-10-16(11-24)8-23(9-16)7-12-1-3-27-4-2-12/h5-6,12H,1-4,7-11H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 439.89 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).