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

C25H27F6N3O6 — CID 155831816

IUPACN-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccccc1)C1CN(Cc2cccnc2)CC12CCOCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.2C2HF3O2/c25-20(23-18-6-2-1-3-7-18)19-15-24(14-17-5-4-10-22-13-17)16-21(19)8-11-26-12-9-21;2*3-2(4,5)1(6)7/h1-7,10,13,19H,8-9,11-12,14-16H2,(H,23,25);2*(H,6,7)
InChIKeyYXDUGEOTFNIIRZ-UHFFFAOYSA-N
MW579.49 g/mol
LogP4.22
Rot. Bonds4

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

N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831816) has the molecular formula C25H27F6N3O6 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831816
Molecular FormulaC25H27F6N3O6
Molecular Weight579.49 g/mol
Exact Mass579.18
IUPAC NameN-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccccc1)C1CN(Cc2cccnc2)CC12CCOCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.2C2HF3O2/c25-20(23-18-6-2-1-3-7-18)19-15-24(14-17-5-4-10-22-13-17)16-21(19)8-11-26-12-9-21;2*3-2(4,5)1(6)7/h1-7,10,13,19H,8-9,11-12,14-16H2,(H,23,25);2*(H,6,7)
InChIKeyYXDUGEOTFNIIRZ-UHFFFAOYSA-N
XLogP4.22
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.49
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375429
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
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-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155838857
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-pyridin-3-yl-2-(2-thiophen-2-ylacetyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155868815
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
2-(cyclopropanecarbonyl)-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;formic acid
CID 155873009
(2S,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155845052
(2R,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824288
2-(2-phenylethyl)-N-pyridin-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924870
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155831816) is N-phenyl-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-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccccc1)C1CN(Cc2cccnc2)CC12CCOCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YXDUGEOTFNIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.2C2HF3O2/c25-20(23-18-6-2-1-3-7-18)19-15-24(14-17-5-4-10-22-13-17)16-21(19)8-11-26-12-9-21;2*3-2(4,5)1(6)7/h1-7,10,13,19H,8-9,11-12,14-16H2,(H,23,25);2*(H,6,7).
What are the key properties of N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).