7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C16H22F3N3O2S — CID 172535063

IUPAC7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(Cc1cnc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C16H22F3N3O2S/c1-14(2,5-12-6-20-13(21-7-12)16(17,18)19)8-22-4-3-15(9-22)10-25(23,24)11-15/h6-7H,3-5,8-11H2,1-2H3
InChIKeyFYCZXBHNQGDNLL-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.18
Rot. Bonds4

About 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 172535063) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID172535063
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(Cc1cnc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C16H22F3N3O2S/c1-14(2,5-12-6-20-13(21-7-12)16(17,18)19)8-22-4-3-15(9-22)10-25(23,24)11-15/h6-7H,3-5,8-11H2,1-2H3
InChIKeyFYCZXBHNQGDNLL-UHFFFAOYSA-N
XLogP2.18
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

US20240398781, Example 94A
CID 168907238
US20240400579, Example 215A
CID 168907409
US20240400579, Example 145A
CID 168907450
US20240400579, Example 215B
CID 168907466
US20240400579, Example 145B
CID 168907494
5-(1-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212781
5-(2-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212782
7-[4-[2-(Trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168906994
7-[2-Methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2lambda6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907756
7-[2-Methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 169720730
7-[2-Methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2lambda4-thia-7-azaspiro[3.4]octane 2-oxide
CID 169868825
7-[4-[2-(Trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2lambda4-thia-7-azaspiro[3.4]octane 2-oxide
CID 169906021

Frequently Asked Questions

What is the IUPAC name of 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 172535063) is 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)(Cc1cnc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is FYCZXBHNQGDNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-14(2,5-12-6-20-13(21-7-12)16(17,18)19)8-22-4-3-15(9-22)10-25(23,24)11-15/h6-7H,3-5,8-11H2,1-2H3.
What are the key properties of 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 377.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 172535063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).