7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

C17H22F3N3S — CID 168906994

IUPAC7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1ncc(C2CCC(N3CCC4(CSC4)C3)CC2)cn1
InChIInChI=1S/C17H22F3N3S/c18-17(19,20)15-21-7-13(8-22-15)12-1-3-14(4-2-12)23-6-5-16(9-23)10-24-11-16/h7-8,12,14H,1-6,9-11H2
InChIKeyPRLGHHAUKRWVOX-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.96
Rot. Bonds2

About 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 168906994) has the molecular formula C17H22F3N3S and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
PubChem CID168906994
Molecular FormulaC17H22F3N3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Name7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1ncc(C2CCC(N3CCC4(CSC4)C3)CC2)cn1
InChIInChI=1S/C17H22F3N3S/c18-17(19,20)15-21-7-13(8-22-15)12-1-3-14(4-2-12)23-6-5-16(9-23)10-24-11-16/h7-8,12,14H,1-6,9-11H2
InChIKeyPRLGHHAUKRWVOX-UHFFFAOYSA-N
XLogP3.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane with MolForge

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Related Compounds

US20240398781, Example 94A
CID 168907238
US20240400579, Example 145A
CID 168907450
US20240400579, Example 145B
CID 168907494
7-[4-[2-(Trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907178
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
7-[2,2-Dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172535063

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (CID 168906994) is 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is FC(F)(F)c1ncc(C2CCC(N3CCC4(CSC4)C3)CC2)cn1.
What is the InChIKey of 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is PRLGHHAUKRWVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3S/c18-17(19,20)15-21-7-13(8-22-15)12-1-3-14(4-2-12)23-6-5-16(9-23)10-24-11-16/h7-8,12,14H,1-6,9-11H2.
What are the key properties of 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane has a molecular weight of 357.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 168906994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).