2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid

C24H27F3N4O4 — CID 155842348

IUPAC2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)N2CCC3(CC3C(=O)N(C)Cc3ccccn3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.C2HF3O2/c1-16-6-8-17(9-7-16)24-21(28)26-12-10-22(15-26)13-19(22)20(27)25(2)14-18-5-3-4-11-23-18;3-2(4,5)1(6)7/h3-9,11,19H,10,12-15H2,1-2H3,(H,24,28);(H,6,7)
InChIKeyPBOWYSNZOGEQQV-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.93
Rot. Bonds4

About 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid

2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842348) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155842348
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)N2CCC3(CC3C(=O)N(C)Cc3ccccn3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.C2HF3O2/c1-16-6-8-17(9-7-16)24-21(28)26-12-10-22(15-26)13-19(22)20(27)25(2)14-18-5-3-4-11-23-18;3-2(4,5)1(6)7/h3-9,11,19H,10,12-15H2,1-2H3,(H,24,28);(H,6,7)
InChIKeyPBOWYSNZOGEQQV-UHFFFAOYSA-N
XLogP3.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493104
5-N-(4-chlorophenyl)-2-N-methyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131644669
5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843663
(2R,3S)-2-N-methyl-5-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493125
(2S,3R)-5-N-cyclopentyl-2-N-methyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493132
5-benzoyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 134074281
2-N,5-N,5-N-trimethyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 134072548
5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843702
(2S,3S)-N-methyl-5-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396726
N-methyl-5-(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131654217
(2R,3S)-N-methyl-5-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493081
5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131656949

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155842348) is 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)N2CCC3(CC3C(=O)N(C)Cc3ccccn3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PBOWYSNZOGEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C2HF3O2/c1-16-6-8-17(9-7-16)24-21(28)26-12-10-22(15-26)13-19(22)20(27)25(2)14-18-5-3-4-11-23-18;3-2(4,5)1(6)7/h3-9,11,19H,10,12-15H2,1-2H3,(H,24,28);(H,6,7).
What are the key properties of 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid?
2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).