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

C37H52F3N5O4S — CID 146511469

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

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511469) has the molecular formula C37H52F3N5O4S and a molecular weight of 719.92 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 146511469
• Molecular Formula: C37H52F3N5O4S
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.37
• IUPAC Name: methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(C)(=O)=O)c(CN(C)C)c3F)C2)CC1
• InChI: InChI=1S/C37H52F3N5O4S/c1-42(2)21-29-33(50(4,47)48)13-12-32(34(29)39)45-23-36(40,24-45)22-44-18-14-26(15-19-44)37(25-43-16-7-17-43,27-8-5-9-28(38)20-27)30-10-6-11-31(30)41-35(46)49-3/h5,8-9,12-13,20,26,30-31H,6-7,10-11,14-19,21-25H2,1-4H3,(H,41,46)/t30-,31-,37?/m0/s1
• InChIKey: HNUKFGCVMBWPOC-YQKNXLFFSA-N
• XLogP: 4.84
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511469) is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(C)(=O)=O)c(CN(C)C)c3F)C2)CC1.

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

The InChIKey is HNUKFGCVMBWPOC-YQKNXLFFSA-N. The full InChI is InChI=1S/C37H52F3N5O4S/c1-42(2)21-29-33(50(4,47)48)13-12-32(34(29)39)45-23-36(40,24-45)22-44-18-14-26(15-19-44)37(25-43-16-7-17-43,27-8-5-9-28(38)20-27)30-10-6-11-31(30)41-35(46)49-3/h5,8-9,12-13,20,26,30-31H,6-7,10-11,14-19,21-25H2,1-4H3,(H,41,46)/t30-,31-,37?/m0/s1.

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

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 719.92 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).