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

C19H25F3N2O2S — CID 168907196

IUPAC7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCc1cc(C(F)(F)F)cnc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C19H25F3N2O2S/c1-13-8-15(19(20,21)22)9-23-17(13)14-2-4-16(5-3-14)24-7-6-18(10-24)11-27(25,26)12-18/h8-9,14,16H,2-7,10-12H2,1H3
InChIKeyQZYDLJADGLNOOH-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.56
Rot. Bonds2

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

7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907196) has the molecular formula C19H25F3N2O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907196
Molecular FormulaC19H25F3N2O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCc1cc(C(F)(F)F)cnc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C19H25F3N2O2S/c1-13-8-15(19(20,21)22)9-23-17(13)14-2-4-16(5-3-14)24-7-6-18(10-24)11-27(25,26)12-18/h8-9,14,16H,2-7,10-12H2,1H3
InChIKeyQZYDLJADGLNOOH-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907196) is 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is Cc1cc(C(F)(F)F)cnc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1.
What is the InChIKey of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is QZYDLJADGLNOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2S/c1-13-8-15(19(20,21)22)9-23-17(13)14-2-4-16(5-3-14)24-7-6-18(10-24)11-27(25,26)12-18/h8-9,14,16H,2-7,10-12H2,1H3.
What are the key properties of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 402.48 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).