2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 155846631

IUPAC2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(CC2CC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-12-4-6-17-15(18-12)22-9-14-5-7-23(20,21)16(14)10-19(11-16)8-13-2-3-13;3-2(4,5)1(6)7/h4,6,13-14H,2-3,5,7-11H2,1H3;(H,6,7)
InChIKeyWNKJOUDQCUAVSZ-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.70
Rot. Bonds5

About 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155846631) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155846631
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(CC2CC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-12-4-6-17-15(18-12)22-9-14-5-7-23(20,21)16(14)10-19(11-16)8-13-2-3-13;3-2(4,5)1(6)7/h4,6,13-14H,2-3,5,7-11H2,1H3;(H,6,7)
InChIKeyWNKJOUDQCUAVSZ-UHFFFAOYSA-N
XLogP1.70
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155846631) is 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(CC2CC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is WNKJOUDQCUAVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c1-12-4-6-17-15(18-12)22-9-14-5-7-23(20,21)16(14)10-19(11-16)8-13-2-3-13;3-2(4,5)1(6)7/h4,6,13-14H,2-3,5,7-11H2,1H3;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).