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

C23H33F3N6O2 — CID 170057350

IUPAC[4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCOC1(c2n[nH]c(C3CCN(C(=O)N4CC5(CC(CNC6(C(F)(F)F)CC6)C5)C4)CC3)n2)CC1
InChIInChI=1S/C23H33F3N6O2/c1-34-21(4-5-21)18-28-17(29-30-18)16-2-8-31(9-3-16)19(33)32-13-20(14-32)10-15(11-20)12-27-22(6-7-22)23(24,25)26/h15-16,27H,2-14H2,1H3,(H,28,29,30)
InChIKeyZGFNISIFDOEROU-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.14
Rot. Bonds6

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

[4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170057350) has the molecular formula C23H33F3N6O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID170057350
Molecular FormulaC23H33F3N6O2
Molecular Weight482.55 g/mol
Exact Mass482.26
IUPAC Name[4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCOC1(c2n[nH]c(C3CCN(C(=O)N4CC5(CC(CNC6(C(F)(F)F)CC6)C5)C4)CC3)n2)CC1
InChIInChI=1S/C23H33F3N6O2/c1-34-21(4-5-21)18-28-17(29-30-18)16-2-8-31(9-3-16)19(33)32-13-20(14-32)10-15(11-20)12-27-22(6-7-22)23(24,25)26/h15-16,27H,2-14H2,1H3,(H,28,29,30)
InChIKeyZGFNISIFDOEROU-UHFFFAOYSA-N
XLogP3.14
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-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

Related Compounds

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104241
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
CID 169104803
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[3-(trifluoromethyl)oxetan-3-yl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105239
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169105473
1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine
CID 170057504
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
CID 170059898
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 170059999
[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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170057350) is [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is COC1(c2n[nH]c(C3CCN(C(=O)N4CC5(CC(CNC6(C(F)(F)F)CC6)C5)C4)CC3)n2)CC1.
What is the InChIKey of [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ZGFNISIFDOEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N6O2/c1-34-21(4-5-21)18-28-17(29-30-18)16-2-8-31(9-3-16)19(33)32-13-20(14-32)10-15(11-20)12-27-22(6-7-22)23(24,25)26/h15-16,27H,2-14H2,1H3,(H,28,29,30).
What are the key properties of [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 482.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170057350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).