[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone

C23H28F3N7O — CID 169104911

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H28F3N7O/c24-23(25,26)18-4-1-15(11-27-18)12-31-5-7-32(8-6-31)21(34)33-13-22(14-33)9-17(10-22)20-28-19(29-30-20)16-2-3-16/h1,4,11,16-17H,2-3,5-10,12-14H2,(H,28,29,30)
InChIKeyAOPMYGPTPIKSLK-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.21
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 169104911) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID169104911
Molecular FormulaC23H28F3N7O
Molecular Weight475.52 g/mol
Exact Mass475.23
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H28F3N7O/c24-23(25,26)18-4-1-15(11-27-18)12-31-5-7-32(8-6-31)21(34)33-13-22(14-33)9-17(10-22)20-28-19(29-30-20)16-2-3-16/h1,4,11,16-17H,2-3,5-10,12-14H2,(H,28,29,30)
InChIKeyAOPMYGPTPIKSLK-UHFFFAOYSA-N
XLogP3.21
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone (CID 169104911) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is AOPMYGPTPIKSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O/c24-23(25,26)18-4-1-15(11-27-18)12-31-5-7-32(8-6-31)21(34)33-13-22(14-33)9-17(10-22)20-28-19(29-30-20)16-2-3-16/h1,4,11,16-17H,2-3,5-10,12-14H2,(H,28,29,30).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 475.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 169104911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).