[3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C27H32F4N6O — CID 169104809

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

[3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104809) has the molecular formula C27H32F4N6O and a molecular weight of 532.59 g/mol. Its IUPAC name is [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104809
• Molecular Formula: C27H32F4N6O
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.26
• IUPAC Name: [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC(N(Cc2ccc(C(F)(F)F)cc2F)CC2CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C27H32F4N6O/c28-22-7-20(27(29,30)31)6-5-18(22)11-35(10-16-1-2-16)21-12-36(13-21)25(38)37-14-26(15-37)8-19(9-26)24-32-23(33-34-24)17-3-4-17/h5-7,16-17,19,21H,1-4,8-15H2,(H,32,33,34)
• InChIKey: ADDYSNDDGKPWNX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104809) is [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(N(Cc2ccc(C(F)(F)F)cc2F)CC2CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is ADDYSNDDGKPWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N6O/c28-22-7-20(27(29,30)31)6-5-18(22)11-35(10-16-1-2-16)21-12-36(13-21)25(38)37-14-26(15-37)8-19(9-26)24-32-23(33-34-24)17-3-4-17/h5-7,16-17,19,21H,1-4,8-15H2,(H,32,33,34).

What are the key properties of [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

[3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 532.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[cyclopropylmethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).