2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid

C25H29F3N4O5 — CID 155838813

IUPAC2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(NC(=O)N2CC(C(=O)Nc3cccnc3)C3(CCOCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3.C2HF3O2/c1-2-17-5-7-18(8-6-17)26-22(29)27-15-20(23(16-27)9-12-30-13-10-23)21(28)25-19-4-3-11-24-14-19;3-2(4,5)1(6)7/h3-8,11,14,20H,2,9-10,12-13,15-16H2,1H3,(H,25,28)(H,26,29);(H,6,7)
InChIKeyUZSIRYPBWPMDJJ-UHFFFAOYSA-N
MW522.52 g/mol
LogP4.18
Rot. Bonds4

About 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid

2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838813) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155838813
Molecular FormulaC25H29F3N4O5
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(NC(=O)N2CC(C(=O)Nc3cccnc3)C3(CCOCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3.C2HF3O2/c1-2-17-5-7-18(8-6-17)26-22(29)27-15-20(23(16-27)9-12-30-13-10-23)21(28)25-19-4-3-11-24-14-19;3-2(4,5)1(6)7/h3-8,11,14,20H,2,9-10,12-13,15-16H2,1H3,(H,25,28)(H,26,29);(H,6,7)
InChIKeyUZSIRYPBWPMDJJ-UHFFFAOYSA-N
XLogP4.18
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-pyridin-3-yl-2-(2-thiophen-2-ylacetyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155868815
N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831816
2-N-(4-ethylphenyl)-4-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide
CID 131645069
2-(cyclopropanecarbonyl)-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;formic acid
CID 155873009
2-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 155872032
(4S)-N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375429
(2S,3S)-5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492534
5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646111
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-(3-fluorophenyl)-4-N,4-N-dimethyl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide
CID 91912643
(2S,3R)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492570

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid is CCc1ccc(NC(=O)N2CC(C(=O)Nc3cccnc3)C3(CCOCC3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UZSIRYPBWPMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C2HF3O2/c1-2-17-5-7-18(8-6-17)26-22(29)27-15-20(23(16-27)9-12-30-13-10-23)21(28)25-19-4-3-11-24-14-19;3-2(4,5)1(6)7/h3-8,11,14,20H,2,9-10,12-13,15-16H2,1H3,(H,25,28)(H,26,29);(H,6,7).
What are the key properties of 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid?
2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylphenyl)-4-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).