methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate

C36H45F3N8O2 — CID 166842924

About methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate (PubChem CID 166842924) has the molecular formula C36H45F3N8O2 and a molecular weight of 678.80 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842924
• Molecular Formula: C36H45F3N8O2
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.36
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](Cn1ccnn1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1
• InChI: InChI=1S/C36H45F3N8O2/c1-44(2)20-29-25(19-40)10-11-32(33(29)38)46-22-35(39,23-46)21-45-15-12-26(13-16-45)36(24-47-17-14-41-43-47,27-6-4-7-28(37)18-27)30-8-5-9-31(30)42-34(48)49-3/h4,6-7,10-11,14,17-18,26,30-31H,5,8-9,12-13,15-16,20-24H2,1-3H3,(H,42,48)/t30-,31-,36-/m0/s1
• InChIKey: BPMFAMVPRIKWFR-QOIMHMMJSA-N
• XLogP: 4.89
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate (CID 166842924) is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](Cn1ccnn1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate?

The InChIKey is BPMFAMVPRIKWFR-QOIMHMMJSA-N. The full InChI is InChI=1S/C36H45F3N8O2/c1-44(2)20-29-25(19-40)10-11-32(33(29)38)46-22-35(39,23-46)21-45-15-12-26(13-16-45)36(24-47-17-14-41-43-47,27-6-4-7-28(37)18-27)30-8-5-9-31(30)42-34(48)49-3/h4,6-7,10-11,14,17-18,26,30-31H,5,8-9,12-13,15-16,20-24H2,1-3H3,(H,42,48)/t30-,31-,36-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate has a molecular weight of 678.80 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).