N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O6 — CID 155831850

IUPACN-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)C1CN(Cc2cccnc2)CC12CCOCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.2C2HF3O2/c1-14(2)20-17(22)16-12-21(11-15-4-3-7-19-10-15)13-18(16)5-8-23-9-6-18;2*3-2(4,5)1(6)7/h3-4,7,10,14,16H,5-6,8-9,11-13H2,1-2H3,(H,20,22);2*(H,6,7)
InChIKeyIKAISCRAIQXCMV-UHFFFAOYSA-N
MW545.48 g/mol
LogP3.10
Rot. Bonds4

About N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831850) has the molecular formula C22H29F6N3O6 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831850
Molecular FormulaC22H29F6N3O6
Molecular Weight545.48 g/mol
Exact Mass545.20
IUPAC NameN-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)C1CN(Cc2cccnc2)CC12CCOCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.2C2HF3O2/c1-14(2)20-17(22)16-12-21(11-15-4-3-7-19-10-15)13-18(16)5-8-23-9-6-18;2*3-2(4,5)1(6)7/h3-4,7,10,14,16H,5-6,8-9,11-13H2,1-2H3,(H,20,22);2*(H,6,7)
InChIKeyIKAISCRAIQXCMV-UHFFFAOYSA-N
XLogP3.10
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-propan-2-yl-2-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155823826
N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831816
(4S)-N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375429
(4R)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375260
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171695859
2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155838857
2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838813
2-(3-phenylpropanoyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739581
4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171692682
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841370
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155831850) is N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)NC(=O)C1CN(Cc2cccnc2)CC12CCOCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IKAISCRAIQXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.2C2HF3O2/c1-14(2)20-17(22)16-12-21(11-15-4-3-7-19-10-15)13-18(16)5-8-23-9-6-18;2*3-2(4,5)1(6)7/h3-4,7,10,14,16H,5-6,8-9,11-13H2,1-2H3,(H,20,22);2*(H,6,7).
What are the key properties of N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).