7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

C17H21ClF3N3O3S — CID 176550355

IUPAC7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ncc(C(F)(F)F)cc1Cl)C1NCC12CN(CC1CCOCC1)C2
InChIInChI=1S/C17H21ClF3N3O3S/c18-13-5-12(17(19,20)21)6-22-14(13)28(25,26)15-16(8-23-15)9-24(10-16)7-11-1-3-27-4-2-11/h5-6,11,15,23H,1-4,7-10H2
InChIKeySFBXRYUBJACZCC-UHFFFAOYSA-N
MW439.89 g/mol
LogP2.19
Rot. Bonds4

About 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 176550355) has the molecular formula C17H21ClF3N3O3S and a molecular weight of 439.89 g/mol. Its IUPAC name is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID176550355
Molecular FormulaC17H21ClF3N3O3S
Molecular Weight439.89 g/mol
Exact Mass439.09
IUPAC Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ncc(C(F)(F)F)cc1Cl)C1NCC12CN(CC1CCOCC1)C2
InChIInChI=1S/C17H21ClF3N3O3S/c18-13-5-12(17(19,20)21)6-22-14(13)28(25,26)15-16(8-23-15)9-24(10-16)7-11-1-3-27-4-2-11/h5-6,11,15,23H,1-4,7-10H2
InChIKeySFBXRYUBJACZCC-UHFFFAOYSA-N
XLogP2.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 176550355) is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ncc(C(F)(F)F)cc1Cl)C1NCC12CN(CC1CCOCC1)C2.
What is the InChIKey of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is SFBXRYUBJACZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O3S/c18-13-5-12(17(19,20)21)6-22-14(13)28(25,26)15-16(8-23-15)9-24(10-16)7-11-1-3-27-4-2-11/h5-6,11,15,23H,1-4,7-10H2.
What are the key properties of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 439.89 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 176550355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).