methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

C27H35ClFN3O5 — CID 68604495

About methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 68604495) has the molecular formula C27H35ClFN3O5 and a molecular weight of 536.04 g/mol. Its IUPAC name is methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 68604495
• Molecular Formula: C27H35ClFN3O5
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.22
• IUPAC Name: methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: CN[C@@H](CNC(=O)c1cccc(C(OCCNC(=O)OC)c2cc(F)cc(Cl)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C27H35ClFN3O5/c1-30-24(11-18-5-4-9-36-17-18)16-32-26(33)20-7-3-6-19(12-20)25(37-10-8-31-27(34)35-2)21-13-22(28)15-23(29)14-21/h3,6-7,12-15,18,24-25,30H,4-5,8-11,16-17H2,1-2H3,(H,31,34)(H,32,33)/t18-,24-,25?/m1/s1
• InChIKey: NQJGXVDDQCAFDL-FHQSFOAVSA-N
• XLogP: 4.08
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 68604495) is methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is CN[C@@H](CNC(=O)c1cccc(C(OCCNC(=O)OC)c2cc(F)cc(Cl)c2)c1)C[C@H]1CCCOC1.

What is the InChIKey of methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is NQJGXVDDQCAFDL-FHQSFOAVSA-N. The full InChI is InChI=1S/C27H35ClFN3O5/c1-30-24(11-18-5-4-9-36-17-18)16-32-26(33)20-7-3-6-19(12-20)25(37-10-8-31-27(34)35-2)21-13-22(28)15-23(29)14-21/h3,6-7,12-15,18,24-25,30H,4-5,8-11,16-17H2,1-2H3,(H,31,34)(H,32,33)/t18-,24-,25?/m1/s1.

What are the key properties of methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 536.04 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68604495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).