7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C21H29F3N2O3S — CID 168907459

IUPAC7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3ccc(C4CCC(C(F)(F)F)CC4)nc3)CC2)C1
InChIInChI=1S/C21H29F3N2O3S/c22-21(23,24)17-3-1-16(2-4-17)19-6-5-18(13-25-19)29-12-11-26-9-7-20(8-10-26)14-30(27,28)15-20/h5-6,13,16-17H,1-4,7-12,14-15H2
InChIKeyBIVBIVMFLBRVFU-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.81
Rot. Bonds5

About 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907459) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907459
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Name7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3ccc(C4CCC(C(F)(F)F)CC4)nc3)CC2)C1
InChIInChI=1S/C21H29F3N2O3S/c22-21(23,24)17-3-1-16(2-4-17)19-6-5-18(13-25-19)29-12-11-26-9-7-20(8-10-26)14-30(27,28)15-20/h5-6,13,16-17H,1-4,7-12,14-15H2
InChIKeyBIVBIVMFLBRVFU-UHFFFAOYSA-N
XLogP3.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907459) is 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CCOc3ccc(C4CCC(C(F)(F)F)CC4)nc3)CC2)C1.
What is the InChIKey of 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is BIVBIVMFLBRVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c22-21(23,24)17-3-1-16(2-4-17)19-6-5-18(13-25-19)29-12-11-26-9-7-20(8-10-26)14-30(27,28)15-20/h5-6,13,16-17H,1-4,7-12,14-15H2.
What are the key properties of 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 446.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).