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

C24H29F3N6O3 — CID 174211303

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

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone (PubChem CID 174211303) 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-N-methyl-4-(trifluoromethyl)anilino]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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone
• PubChem CID: 174211303
• 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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone
• SMILES: COc1cc(C(F)(F)F)ccc1N(C)C1CN(C(=O)N2CC3(CC(n4cnc(C5(O)CC5)n4)C3)C2)C1
• InChI: InChI=1S/C24H29F3N6O3/c1-30(18-4-3-15(24(25,26)27)7-19(18)36-2)17-10-31(11-17)21(34)32-12-22(13-32)8-16(9-22)33-14-28-20(29-33)23(35)5-6-23/h3-4,7,14,16-17,35H,5-6,8-13H2,1-2H3
• InChIKey: WOYKWXVWLIUXEL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
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-N-methyl-4-(trifluoromethyl)anilino]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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone (CID 174211303) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-N-methyl-4-(trifluoromethyl)anilino]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-N-methyl-4-(trifluoromethyl)anilino]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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone is COc1cc(C(F)(F)F)ccc1N(C)C1CN(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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone?

The InChIKey is WOYKWXVWLIUXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-30(18-4-3-15(24(25,26)27)7-19(18)36-2)17-10-31(11-17)21(34)32-12-22(13-32)8-16(9-22)33-14-28-20(29-33)23(35)5-6-23/h3-4,7,14,16-17,35H,5-6,8-13H2,1-2H3.

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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone has a molecular weight of 506.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 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-N-methyl-4-(trifluoromethyl)anilino]azetidin-1-yl]methanone is sourced from PubChem (CID 174211303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).