8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H26F6N2O5 — CID 118746331

IUPAC8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(CC4CC4)CC3)C2)c1
InChIInChI=1S/C17H24N2O.2C2HF3O2/c1-2-15(11-18-7-1)16-10-17(20-13-16)5-8-19(9-6-17)12-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,7,11,14,16H,3-6,8-10,12-13H2;2*(H,6,7)
InChIKeyDHFQBHWDHPETFM-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.10
Rot. Bonds3

About 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746331) has the molecular formula C21H26F6N2O5 and a molecular weight of 500.44 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746331
Molecular FormulaC21H26F6N2O5
Molecular Weight500.44 g/mol
Exact Mass500.17
IUPAC Name8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(CC4CC4)CC3)C2)c1
InChIInChI=1S/C17H24N2O.2C2HF3O2/c1-2-15(11-18-7-1)16-10-17(20-13-16)5-8-19(9-6-17)12-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,7,11,14,16H,3-6,8-10,12-13H2;2*(H,6,7)
InChIKeyDHFQBHWDHPETFM-UHFFFAOYSA-N
XLogP4.10
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746331) is 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(CC4CC4)CC3)C2)c1.
What is the InChIKey of 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHFQBHWDHPETFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O.2C2HF3O2/c1-2-15(11-18-7-1)16-10-17(20-13-16)5-8-19(9-6-17)12-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,7,11,14,16H,3-6,8-10,12-13H2;2*(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).