1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C26H35F2N5O2 — CID 129310002

About 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 129310002) has the molecular formula C26H35F2N5O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 129310002
• Molecular Formula: C26H35F2N5O2
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.28
• IUPAC Name: 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: CC(C)c1nc(N2CCC(C3C[C@H]3CCOc3ccc(CC(=O)N4CC(F)(F)C4)cc3)CC2)n[nH]1
• InChI: InChI=1S/C26H35F2N5O2/c1-17(2)24-29-25(31-30-24)32-10-7-19(8-11-32)22-14-20(22)9-12-35-21-5-3-18(4-6-21)13-23(34)33-15-26(27,28)16-33/h3-6,17,19-20,22H,7-16H2,1-2H3,(H,29,30,31)/t20-,22?/m1/s1
• InChIKey: WDNONEUAOKXWRO-PSDZMVHGSA-N
• XLogP: 4.27
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 129310002) is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is CC(C)c1nc(N2CCC(C3C[C@H]3CCOc3ccc(CC(=O)N4CC(F)(F)C4)cc3)CC2)n[nH]1.

What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is WDNONEUAOKXWRO-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H35F2N5O2/c1-17(2)24-29-25(31-30-24)32-10-7-19(8-11-32)22-14-20(22)9-12-35-21-5-3-18(4-6-21)13-23(34)33-15-26(27,28)16-33/h3-6,17,19-20,22H,7-16H2,1-2H3,(H,29,30,31)/t20-,22?/m1/s1.

What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 129310002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).