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

C16H19ClF3N3O3S — CID 172634874

IUPAC7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)C1NCC12CN(C1CCOCC1)C2
InChIInChI=1S/C16H19ClF3N3O3S/c17-13-11(1-2-12(22-13)16(18,19)20)27(24,25)14-15(7-21-14)8-23(9-15)10-3-5-26-6-4-10/h1-2,10,14,21H,3-9H2
InChIKeyLJYVILVPEAMTKB-UHFFFAOYSA-N
MW425.86 g/mol
LogP1.94
Rot. Bonds3

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

7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 172634874) has the molecular formula C16H19ClF3N3O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID172634874
Molecular FormulaC16H19ClF3N3O3S
Molecular Weight425.86 g/mol
Exact Mass425.08
IUPAC Name7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)C1NCC12CN(C1CCOCC1)C2
InChIInChI=1S/C16H19ClF3N3O3S/c17-13-11(1-2-12(22-13)16(18,19)20)27(24,25)14-15(7-21-14)8-23(9-15)10-3-5-26-6-4-10/h1-2,10,14,21H,3-9H2
InChIKeyLJYVILVPEAMTKB-UHFFFAOYSA-N
XLogP1.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634851
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634829
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 172634872
1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144096
1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144124
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 176550355
7-[(2-methyl-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 172634830
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169160908
2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143753
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879

Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 172634874) is 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ccc(C(F)(F)F)nc1Cl)C1NCC12CN(C1CCOCC1)C2.
What is the InChIKey of 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is LJYVILVPEAMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3S/c17-13-11(1-2-12(22-13)16(18,19)20)27(24,25)14-15(7-21-14)8-23(9-15)10-3-5-26-6-4-10/h1-2,10,14,21H,3-9H2.
What are the key properties of 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 425.86 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 172634874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).