8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H23F3N2O6S — CID 118745502

IUPAC8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CC(Oc1cccnc1)CO2
InChIInChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,15-3-4-15)18-8-5-16(6-9-18)10-14(12-21-16)22-13-2-1-7-17-11-13;3-2(4,5)1(6)7/h1-2,7,11,14-15H,3-6,8-10,12H2;(H,6,7)
InChIKeyPGQHYSXQLRMBBX-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.21
Rot. Bonds4

About 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118745502) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118745502
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CC(Oc1cccnc1)CO2
InChIInChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,15-3-4-15)18-8-5-16(6-9-18)10-14(12-21-16)22-13-2-1-7-17-11-13;3-2(4,5)1(6)7/h1-2,7,11,14-15H,3-6,8-10,12H2;(H,6,7)
InChIKeyPGQHYSXQLRMBBX-UHFFFAOYSA-N
XLogP2.21
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118745502) is 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CC(Oc1cccnc1)CO2.
What is the InChIKey of 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PGQHYSXQLRMBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,15-3-4-15)18-8-5-16(6-9-18)10-14(12-21-16)22-13-2-1-7-17-11-13;3-2(4,5)1(6)7/h1-2,7,11,14-15H,3-6,8-10,12H2;(H,6,7).
What are the key properties of 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 452.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).