7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C18H24F3N3O2S — CID 168907242

IUPAC7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCc1cc(C(F)(F)F)cnc1N1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H24F3N3O2S/c1-13-8-14(18(19,20)21)9-22-16(13)23-5-2-15(3-6-23)24-7-4-17(10-24)11-27(25,26)12-17/h8-9,15H,2-7,10-12H2,1H3
InChIKeyUTHRXHADJKMDRZ-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.50
Rot. Bonds2

About 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907242) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907242
Molecular FormulaC18H24F3N3O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC Name7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCc1cc(C(F)(F)F)cnc1N1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H24F3N3O2S/c1-13-8-14(18(19,20)21)9-22-16(13)23-5-2-15(3-6-23)24-7-4-17(10-24)11-27(25,26)12-17/h8-9,15H,2-7,10-12H2,1H3
InChIKeyUTHRXHADJKMDRZ-UHFFFAOYSA-N
XLogP2.50
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907242) is 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is Cc1cc(C(F)(F)F)cnc1N1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1.
What is the InChIKey of 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is UTHRXHADJKMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2S/c1-13-8-14(18(19,20)21)9-22-16(13)23-5-2-15(3-6-23)24-7-4-17(10-24)11-27(25,26)12-17/h8-9,15H,2-7,10-12H2,1H3.
What are the key properties of 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 403.47 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).