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

C15H20F3N3O2S — CID 168907494

IUPAC7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C15H20F3N3O2S/c1-11(4-12-5-19-13(20-6-12)15(16,17)18)7-21-3-2-14(8-21)9-24(22,23)10-14/h5-6,11H,2-4,7-10H2,1H3/t11-/m1/s1
InChIKeyKBZTUVWYAJVXGS-LLVKDONJSA-N
MW363.41 g/mol
LogP1.79
Rot. Bonds4

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

7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907494) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907494
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C15H20F3N3O2S/c1-11(4-12-5-19-13(20-6-12)15(16,17)18)7-21-3-2-14(8-21)9-24(22,23)10-14/h5-6,11H,2-4,7-10H2,1H3/t11-/m1/s1
InChIKeyKBZTUVWYAJVXGS-LLVKDONJSA-N
XLogP1.79
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
5-(1-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212781
5-(2-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212782
[1-[5-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonic acid
CID 87398008
5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine
CID 166827705
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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907494) is 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is C[C@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is KBZTUVWYAJVXGS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-11(4-12-5-19-13(20-6-12)15(16,17)18)7-21-3-2-14(8-21)9-24(22,23)10-14/h5-6,11H,2-4,7-10H2,1H3/t11-/m1/s1.
What are the key properties of 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 363.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).