8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide

C19H25F3N2O2S — CID 168907044

IUPAC8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCCN(C3CCC(c4ccc(C(F)(F)F)nc4)CC3)C2)C1
InChIInChI=1S/C19H25F3N2O2S/c20-19(21,22)17-7-4-15(10-23-17)14-2-5-16(6-3-14)24-9-1-8-18(11-24)12-27(25,26)13-18/h4,7,10,14,16H,1-3,5-6,8-9,11-13H2
InChIKeyLFBNMMXMIIUWEJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.64
Rot. Bonds2

About 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide

8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907044) has the molecular formula C19H25F3N2O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907044
Molecular FormulaC19H25F3N2O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCCN(C3CCC(c4ccc(C(F)(F)F)nc4)CC3)C2)C1
InChIInChI=1S/C19H25F3N2O2S/c20-19(21,22)17-7-4-15(10-23-17)14-2-5-16(6-3-14)24-9-1-8-18(11-24)12-27(25,26)13-18/h4,7,10,14,16H,1-3,5-6,8-9,11-13H2
InChIKeyLFBNMMXMIIUWEJ-UHFFFAOYSA-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 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide (CID 168907044) is 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCCN(C3CCC(c4ccc(C(F)(F)F)nc4)CC3)C2)C1.
What is the InChIKey of 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is LFBNMMXMIIUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2S/c20-19(21,22)17-7-4-15(10-23-17)14-2-5-16(6-3-14)24-9-1-8-18(11-24)12-27(25,26)13-18/h4,7,10,14,16H,1-3,5-6,8-9,11-13H2.
What are the key properties of 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide?
8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-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 8-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-8-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).