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

C23H33F3N6O2 — CID 170060316

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(N1CCC(C(O)NCC2(C(F)(F)F)CC2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H33F3N6O2/c24-23(25,26)22(5-6-22)11-27-19(33)15-3-7-31(8-4-15)20(34)32-12-21(13-32)9-16(10-21)18-28-17(29-30-18)14-1-2-14/h14-16,19,27,33H,1-13H2,(H,28,29,30)
InChIKeyYWQMONSAJCURKB-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.94
Rot. Bonds6

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 170060316) has the molecular formula C23H33F3N6O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID170060316
Molecular FormulaC23H33F3N6O2
Molecular Weight482.55 g/mol
Exact Mass482.26
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(N1CCC(C(O)NCC2(C(F)(F)F)CC2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H33F3N6O2/c24-23(25,26)22(5-6-22)11-27-19(33)15-3-7-31(8-4-15)20(34)32-12-21(13-32)9-16(10-21)18-28-17(29-30-18)14-1-2-14/h14-16,19,27,33H,1-13H2,(H,28,29,30)
InChIKeyYWQMONSAJCURKB-UHFFFAOYSA-N
XLogP2.94
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone (CID 170060316) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone is O=C(N1CCC(C(O)NCC2(C(F)(F)F)CC2)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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is YWQMONSAJCURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N6O2/c24-23(25,26)22(5-6-22)11-27-19(33)15-3-7-31(8-4-15)20(34)32-12-21(13-32)9-16(10-21)18-28-17(29-30-18)14-1-2-14/h14-16,19,27,33H,1-13H2,(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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 482.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 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-[hydroxy-[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 170060316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).