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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{3-[(2-Fluorobenzyl)oxy]phenyl}-5-[(methylsulfonyl)methyl]pyridine
CID 74237966
2-(2-Ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 129069887
2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
CID 110203302
US20240400579, Example 236
CID 168907420
US20240400579, Example 238
CID 168907444
US20240400579, Example 243
CID 168907452
US20240400579, Example 249
CID 168907462
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

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).