2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid

C28H37ClFN3O4 — CID 67079286

About 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid

2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid (PubChem CID 67079286) has the molecular formula C28H37ClFN3O4 and a molecular weight of 534.07 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid
• PubChem CID: 67079286
• Molecular Formula: C28H37ClFN3O4
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid
• SMILES: CN[C@@H](CNC(=O)c1cc(C(OCCN(C)C(=O)O)c2cccc(Cl)c2)ccc1F)CC1CCCCC1
• InChI: InChI=1S/C28H37ClFN3O4/c1-31-23(15-19-7-4-3-5-8-19)18-32-27(34)24-17-21(11-12-25(24)30)26(20-9-6-10-22(29)16-20)37-14-13-33(2)28(35)36/h6,9-12,16-17,19,23,26,31H,3-5,7-8,13-15,18H2,1-2H3,(H,32,34)(H,35,36)/t23-,26?/m1/s1
• InChIKey: HHXSKHRBNWIHEU-GEPVFLLWSA-N
• XLogP: 5.48
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid (CID 67079286) is 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid.

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

The canonical SMILES for 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid is CN[C@@H](CNC(=O)c1cc(C(OCCN(C)C(=O)O)c2cccc(Cl)c2)ccc1F)CC1CCCCC1.

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

The InChIKey is HHXSKHRBNWIHEU-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H37ClFN3O4/c1-31-23(15-19-7-4-3-5-8-19)18-32-27(34)24-17-21(11-12-25(24)30)26(20-9-6-10-22(29)16-20)37-14-13-33(2)28(35)36/h6,9-12,16-17,19,23,26,31H,3-5,7-8,13-15,18H2,1-2H3,(H,32,34)(H,35,36)/t23-,26?/m1/s1.

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

2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid has a molecular weight of 534.07 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 67079286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).