[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

C24H29F3N6O3 — CID 166084019

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (PubChem CID 166084019) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
• PubChem CID: 166084019
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
• SMILES: COc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(n4cnc(C5(O)CC5)n4)C3)C2)C1
• InChI: InChI=1S/C24H29F3N6O3/c1-36-19-6-16(24(25,26)27)3-2-15(19)9-28-17-10-31(11-17)21(34)32-12-22(13-32)7-18(8-22)33-14-29-20(30-33)23(35)4-5-23/h2-3,6,14,17-18,28,35H,4-5,7-13H2,1H3
• InChIKey: STFGGTDUWBLTLL-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (CID 166084019) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.

What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is COc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(n4cnc(C5(O)CC5)n4)C3)C2)C1.

What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

The InChIKey is STFGGTDUWBLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-36-19-6-16(24(25,26)27)3-2-15(19)9-28-17-10-31(11-17)21(34)32-12-22(13-32)7-18(8-22)33-14-29-20(30-33)23(35)4-5-23/h2-3,6,14,17-18,28,35H,4-5,7-13H2,1H3.

What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone has a molecular weight of 506.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is sourced from PubChem (CID 166084019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).