7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C21H28F4N2O3S — CID 168907462

IUPAC7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3cnc(C4CCC(C(F)(F)F)CC4)c(F)c3)CC2)C1
InChIInChI=1S/C21H28F4N2O3S/c22-18-11-17(12-26-19(18)15-1-3-16(4-2-15)21(23,24)25)30-10-9-27-7-5-20(6-8-27)13-31(28,29)14-20/h11-12,15-16H,1-10,13-14H2
InChIKeyYPXKBHDMYVQVCB-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.95
Rot. Bonds5

About 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907462) has the molecular formula C21H28F4N2O3S and a molecular weight of 464.53 g/mol. Its IUPAC name is 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907462
Molecular FormulaC21H28F4N2O3S
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCOc3cnc(C4CCC(C(F)(F)F)CC4)c(F)c3)CC2)C1
InChIInChI=1S/C21H28F4N2O3S/c22-18-11-17(12-26-19(18)15-1-3-16(4-2-15)21(23,24)25)30-10-9-27-7-5-20(6-8-27)13-31(28,29)14-20/h11-12,15-16H,1-10,13-14H2
InChIKeyYPXKBHDMYVQVCB-UHFFFAOYSA-N
XLogP3.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide with MolForge

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Related Compounds

US20240400579, Example 236
CID 168907420
US20240400579, Example 238
CID 168907444
US20240400579, Example 243
CID 168907452
US20240400579, Example 247A
CID 168907459
US20240400579, Example 135
CID 168907500
US20240400579, Example 210
CID 168907520
US20240400579, Example 245A
CID 168907560
US20240400579, Example 207A
CID 168907571
US20240400579, Example 246
CID 168907577
US20240400579, Example 244
CID 168907584
US20240400579, Example 241
CID 168907594
US20240400579, Example 207B
CID 168907622

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907462) is 7-[2-[[5-fluoro-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-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CCOc3cnc(C4CCC(C(F)(F)F)CC4)c(F)c3)CC2)C1.
What is the InChIKey of 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is YPXKBHDMYVQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N2O3S/c22-18-11-17(12-26-19(18)15-1-3-16(4-2-15)21(23,24)25)30-10-9-27-7-5-20(6-8-27)13-31(28,29)14-20/h11-12,15-16H,1-10,13-14H2.
What are the key properties of 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 464.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[5-fluoro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).