3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H25F3N2O6S — CID 118743026

IUPAC3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COC2COC3(CCN(S(C)(=O)=O)CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-13-4-3-5-14(17-13)11-21-15-10-16(22-12-15)6-8-18(9-7-16)23(2,19)20;3-2(4,5)1(6)7/h3-5,15H,6-12H2,1-2H3;(H,6,7)
InChIKeyIASZKVXHTUUUPG-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.12
Rot. Bonds4

About 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743026) has the molecular formula C18H25F3N2O6S and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743026
Molecular FormulaC18H25F3N2O6S
Molecular Weight454.47 g/mol
Exact Mass454.14
IUPAC Name3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COC2COC3(CCN(S(C)(=O)=O)CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-13-4-3-5-14(17-13)11-21-15-10-16(22-12-15)6-8-18(9-7-16)23(2,19)20;3-2(4,5)1(6)7/h3-5,15H,6-12H2,1-2H3;(H,6,7)
InChIKeyIASZKVXHTUUUPG-UHFFFAOYSA-N
XLogP2.12
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743026) is 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1cccc(COC2COC3(CCN(S(C)(=O)=O)CC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is IASZKVXHTUUUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.C2HF3O2/c1-13-4-3-5-14(17-13)11-21-15-10-16(22-12-15)6-8-18(9-7-16)23(2,19)20;3-2(4,5)1(6)7/h3-5,15H,6-12H2,1-2H3;(H,6,7).
What are the key properties of 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-pyridinyl)methoxy]-8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).