7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C18H26F3N3O2S — CID 168907009

IUPAC7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCn1nc(C2CCC(N3CCC4(C3)CS(=O)(=O)C4)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H26F3N3O2S/c1-2-24-16(18(19,20)21)9-15(22-24)13-3-5-14(6-4-13)23-8-7-17(10-23)11-27(25,26)12-17/h9,13-14H,2-8,10-12H2,1H3
InChIKeyPWWDEBHARNJZQY-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.07
Rot. Bonds3

About 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907009) has the molecular formula C18H26F3N3O2S and a molecular weight of 405.49 g/mol. Its IUPAC name is 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907009
Molecular FormulaC18H26F3N3O2S
Molecular Weight405.49 g/mol
Exact Mass405.17
IUPAC Name7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCn1nc(C2CCC(N3CCC4(C3)CS(=O)(=O)C4)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H26F3N3O2S/c1-2-24-16(18(19,20)21)9-15(22-24)13-3-5-14(6-4-13)23-8-7-17(10-23)11-27(25,26)12-17/h9,13-14H,2-8,10-12H2,1H3
InChIKeyPWWDEBHARNJZQY-UHFFFAOYSA-N
XLogP3.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US20240398781, Example 69C
CID 168906943
US20240398781, Example 61B
CID 168906944
US20240398781, Example 12A
CID 168906967
US20240398781, Example 78A
CID 168906991
US20240398781, Example 10A
CID 168906996
US20240398781, Example 85A
CID 168907001
US20240398781, Example 2A
CID 168907011
US20240398781, Example 40A
CID 168907034
(R)-7-((1r,4R)-4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)cyclohexyl)-2-thia-7-azaspiro[4.4]nonane 2,2-dioxide
CID 168907082
US20240398781, Example 61C
CID 168907090
US20240398781, Example 27B
CID 168907095
US20240398781, Example 15
CID 168907118

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907009) is 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CCn1nc(C2CCC(N3CCC4(C3)CS(=O)(=O)C4)CC2)cc1C(F)(F)F.
What is the InChIKey of 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is PWWDEBHARNJZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2S/c1-2-24-16(18(19,20)21)9-15(22-24)13-3-5-14(6-4-13)23-8-7-17(10-23)11-27(25,26)12-17/h9,13-14H,2-8,10-12H2,1H3.
What are the key properties of 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 405.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).