7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C16H21F3N2O2S — CID 168906934

IUPAC7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@H](Cc1ccc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C16H21F3N2O2S/c1-12(6-13-2-3-14(20-7-13)16(17,18)19)8-21-5-4-15(9-21)10-24(22,23)11-15/h2-3,7,12H,4-6,8-11H2,1H3/t12-/m1/s1
InChIKeyBDDVDYPTLLRJLQ-GFCCVEGCSA-N
MW362.42 g/mol
LogP2.40
Rot. Bonds4

About 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906934) has the molecular formula C16H21F3N2O2S and a molecular weight of 362.42 g/mol. Its IUPAC name is 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906934
Molecular FormulaC16H21F3N2O2S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Name7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@H](Cc1ccc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C16H21F3N2O2S/c1-12(6-13-2-3-14(20-7-13)16(17,18)19)8-21-5-4-15(9-21)10-24(22,23)11-15/h2-3,7,12H,4-6,8-11H2,1H3/t12-/m1/s1
InChIKeyBDDVDYPTLLRJLQ-GFCCVEGCSA-N
XLogP2.40
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906934) is 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is C[C@H](Cc1ccc(C(F)(F)F)nc1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is BDDVDYPTLLRJLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F3N2O2S/c1-12(6-13-2-3-14(20-7-13)16(17,18)19)8-21-5-4-15(9-21)10-24(22,23)11-15/h2-3,7,12H,4-6,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 362.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).