7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C19H25F3N2O2S — CID 168906959

IUPAC7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@@H]3CCC[C@@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1
InChIInChI=1S/C19H25F3N2O2S/c20-19(21,22)17-5-4-15(11-23-17)14-2-1-3-16(10-14)24-8-6-18(7-9-24)12-27(25,26)13-18/h4-5,11,14,16H,1-3,6-10,12-13H2/t14-,16-/m1/s1
InChIKeyLPPZOKPGKZILEH-GDBMZVCRSA-N
MW402.48 g/mol
LogP3.64
Rot. Bonds2

About 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168906959) has the molecular formula C19H25F3N2O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168906959
Molecular FormulaC19H25F3N2O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@@H]3CCC[C@@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1
InChIInChI=1S/C19H25F3N2O2S/c20-19(21,22)17-5-4-15(11-23-17)14-2-1-3-16(10-14)24-8-6-18(7-9-24)12-27(25,26)13-18/h4-5,11,14,16H,1-3,6-10,12-13H2/t14-,16-/m1/s1
InChIKeyLPPZOKPGKZILEH-GDBMZVCRSA-N
XLogP3.64
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168906959) is 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN([C@@H]3CCC[C@@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1.
What is the InChIKey of 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is LPPZOKPGKZILEH-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H25F3N2O2S/c20-19(21,22)17-5-4-15(11-23-17)14-2-1-3-16(10-14)24-8-6-18(7-9-24)12-27(25,26)13-18/h4-5,11,14,16H,1-3,6-10,12-13H2/t14-,16-/m1/s1.
What are the key properties of 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 402.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168906959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).