methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate

C28H37ClFN3O4 — CID 59378372

About methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate (PubChem CID 59378372) has the molecular formula C28H37ClFN3O4 and a molecular weight of 534.07 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
• PubChem CID: 59378372
• Molecular Formula: C28H37ClFN3O4
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.25
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
• SMILES: CNC(CNC(=O)c1cc([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)ccc1F)CC1CCCCC1
• InChI: InChI=1S/C28H37ClFN3O4/c1-31-23(15-19-7-4-3-5-8-19)18-33-27(34)24-17-21(11-12-25(24)30)26(20-9-6-10-22(29)16-20)37-14-13-32-28(35)36-2/h6,9-12,16-17,19,23,26,31H,3-5,7-8,13-15,18H2,1-2H3,(H,32,35)(H,33,34)/t23?,26-/m0/s1
• InChIKey: IHNUMMOSEYXDRP-NASUQTAISA-N
• XLogP: 5.23
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate (CID 59378372) is methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate is CNC(CNC(=O)c1cc([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)ccc1F)CC1CCCCC1.

What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate?

The InChIKey is IHNUMMOSEYXDRP-NASUQTAISA-N. The full InChI is InChI=1S/C28H37ClFN3O4/c1-31-23(15-19-7-4-3-5-8-19)18-33-27(34)24-17-21(11-12-25(24)30)26(20-9-6-10-22(29)16-20)37-14-13-32-28(35)36-2/h6,9-12,16-17,19,23,26,31H,3-5,7-8,13-15,18H2,1-2H3,(H,32,35)(H,33,34)/t23?,26-/m0/s1.

What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate?

methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate has a molecular weight of 534.07 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59378372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).