methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate

C40H56F2N6O4 — CID 166842701

About methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate (PubChem CID 166842701) has the molecular formula C40H56F2N6O4 and a molecular weight of 722.92 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842701
• Molecular Formula: C40H56F2N6O4
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.43
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC(C)(O)CC1)(c1cccc(F)c1)C1CCN(CC2(O)CN(c3cc(CN(C)C)c(C#N)cc3F)C2)CC1
• InChI: InChI=1S/C40H56F2N6O4/c1-38(50)13-17-47(18-14-38)27-40(31-7-5-8-32(41)21-31,33-9-6-10-35(33)44-37(49)52-4)30-11-15-46(16-12-30)24-39(51)25-48(26-39)36-20-29(23-45(2)3)28(22-43)19-34(36)42/h5,7-8,19-21,30,33,35,50-51H,6,9-18,23-27H2,1-4H3,(H,44,49)/t33-,35-,40-/m0/s1
• InChIKey: ZUDCFRUUKUGIID-NNBOYQONSA-N
• XLogP: 4.47
• TPSA: 115.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
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-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate (CID 166842701) is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC(C)(O)CC1)(c1cccc(F)c1)C1CCN(CC2(O)CN(c3cc(CN(C)C)c(C#N)cc3F)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate?

The InChIKey is ZUDCFRUUKUGIID-NNBOYQONSA-N. The full InChI is InChI=1S/C40H56F2N6O4/c1-38(50)13-17-47(18-14-38)27-40(31-7-5-8-32(41)21-31,33-9-6-10-35(33)44-37(49)52-4)30-11-15-46(16-12-30)24-39(51)25-48(26-39)36-20-29(23-45(2)3)28(22-43)19-34(36)42/h5,7-8,19-21,30,33,35,50-51H,6,9-18,23-27H2,1-4H3,(H,44,49)/t33-,35-,40-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate has a molecular weight of 722.92 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 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-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-hydroxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).