7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C21H29F3N2O2S — CID 168906974

IUPAC7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)c1nc(C(F)(F)F)ccc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C21H29F3N2O2S/c1-14(2)19-17(7-8-18(25-19)21(22,23)24)15-3-5-16(6-4-15)26-10-9-20(11-26)12-29(27,28)13-20/h7-8,14-16H,3-6,9-13H2,1-2H3
InChIKeyNTZNFLBXFNPMGT-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.37
Rot. Bonds3

About 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906974) has the molecular formula C21H29F3N2O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906974
Molecular FormulaC21H29F3N2O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)c1nc(C(F)(F)F)ccc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C21H29F3N2O2S/c1-14(2)19-17(7-8-18(25-19)21(22,23)24)15-3-5-16(6-4-15)26-10-9-20(11-26)12-29(27,28)13-20/h7-8,14-16H,3-6,9-13H2,1-2H3
InChIKeyNTZNFLBXFNPMGT-UHFFFAOYSA-N
XLogP4.37
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906974) is 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)c1nc(C(F)(F)F)ccc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1.
What is the InChIKey of 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is NTZNFLBXFNPMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O2S/c1-14(2)19-17(7-8-18(25-19)21(22,23)24)15-3-5-16(6-4-15)26-10-9-20(11-26)12-29(27,28)13-20/h7-8,14-16H,3-6,9-13H2,1-2H3.
What are the key properties of 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 430.54 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).