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

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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).