methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate

C19H26F3N3O4S — CID 169160857

IUPACmethyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate
SMILESCOC(=O)CCC(C)CN1CC2(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1C)C2
InChIInChI=1S/C19H26F3N3O4S/c1-13(4-7-17(26)29-3)8-24-9-18(10-24)11-25(12-18)30(27,28)15-5-6-16(19(20,21)22)23-14(15)2/h5-6,13H,4,7-12H2,1-3H3
InChIKeyWRPWEVIWNHPCNE-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.30
Rot. Bonds7

About methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate

methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate (PubChem CID 169160857) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate
PubChem CID169160857
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Namemethyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate
SMILESCOC(=O)CCC(C)CN1CC2(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1C)C2
InChIInChI=1S/C19H26F3N3O4S/c1-13(4-7-17(26)29-3)8-24-9-18(10-24)11-25(12-18)30(27,28)15-5-6-16(19(20,21)22)23-14(15)2/h5-6,13H,4,7-12H2,1-3H3
InChIKeyWRPWEVIWNHPCNE-UHFFFAOYSA-N
XLogP2.30
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate?
The IUPAC name of methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate (CID 169160857) is methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate.
What is the SMILES notation for methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate?
The canonical SMILES for methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate is COC(=O)CCC(C)CN1CC2(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1C)C2.
What is the InChIKey of methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate?
The InChIKey is WRPWEVIWNHPCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4S/c1-13(4-7-17(26)29-3)8-24-9-18(10-24)11-25(12-18)30(27,28)15-5-6-16(19(20,21)22)23-14(15)2/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate?
methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate has a molecular weight of 449.50 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pentanoate is sourced from PubChem (CID 169160857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).