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

C21H28ClF3N2O3S — CID 168907577

IUPAC7-[2-[[5-chloro-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(Cl)c3)CC2)C1
InChIInChI=1S/C21H28ClF3N2O3S/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
InChIKeyHPPVQTYQRZPFTR-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.46
Rot. Bonds5

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

7-[2-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907577) has the molecular formula C21H28ClF3N2O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 7-[2-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907577
Molecular FormulaC21H28ClF3N2O3S
Molecular Weight480.98 g/mol
Exact Mass480.15
IUPAC Name7-[2-[[5-chloro-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(Cl)c3)CC2)C1
InChIInChI=1S/C21H28ClF3N2O3S/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
InChIKeyHPPVQTYQRZPFTR-UHFFFAOYSA-N
XLogP4.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[2-[[5-chloro-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 238
CID 168907444
US20240400579, Example 247A
CID 168907459
US20240400579, Example 249
CID 168907462
US20240400579, Example 245A
CID 168907560
US20240400579, Example 207A
CID 168907571
US20240400579, Example 244
CID 168907584
US20240400579, Example 241
CID 168907594
US20240400579, Example 207B
CID 168907622
US20240400579, Example 205
CID 168907632
US20240400579, Example 230
CID 168907709
US20240400579, Example 242
CID 168907714
2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
CID 11430498

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-chloro-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-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907577) is 7-[2-[[5-chloro-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-chloro-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-chloro-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(Cl)c3)CC2)C1.
What is the InChIKey of 7-[2-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is HPPVQTYQRZPFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N2O3S/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-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[2-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 480.98 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]-3-pyridinyl]oxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).