7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C18H23F3N2O2S — CID 168907035

IUPAC7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCC(c4cncc(C(F)(F)F)c4)CC3)C2)C1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)15-7-14(8-22-9-15)13-1-3-16(4-2-13)23-6-5-17(10-23)11-26(24,25)12-17/h7-9,13,16H,1-6,10-12H2
InChIKeyVYHJRTLQBNYCHL-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.25
Rot. Bonds2

About 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907035) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907035
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCC(c4cncc(C(F)(F)F)c4)CC3)C2)C1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)15-7-14(8-22-9-15)13-1-3-16(4-2-13)23-6-5-17(10-23)11-26(24,25)12-17/h7-9,13,16H,1-6,10-12H2
InChIKeyVYHJRTLQBNYCHL-UHFFFAOYSA-N
XLogP3.25
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907187
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238
7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906956
7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906938
7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907149
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907122
7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907137
7-cyclopentyl-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907014
7-[(1S,5R)-6-[1-ethyl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906800
7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 175901312
7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907336

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907035) is 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCC(c4cncc(C(F)(F)F)c4)CC3)C2)C1.
What is the InChIKey of 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is VYHJRTLQBNYCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c19-18(20,21)15-7-14(8-22-9-15)13-1-3-16(4-2-13)23-6-5-17(10-23)11-26(24,25)12-17/h7-9,13,16H,1-6,10-12H2.
What are the key properties of 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 388.46 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).