2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

C26H33ClFN3O5 — CID 68724871

About 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (PubChem CID 68724871) has the molecular formula C26H33ClFN3O5 and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
• PubChem CID: 68724871
• Molecular Formula: C26H33ClFN3O5
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.21
• IUPAC Name: 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
• SMILES: CN[C@H](CNC(=O)c1cccc([C@H](OCCNC(=O)O)c2cc(F)cc(Cl)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C26H33ClFN3O5/c1-29-23(10-17-4-3-8-35-16-17)15-31-25(32)19-6-2-5-18(11-19)24(36-9-7-30-26(33)34)20-12-21(27)14-22(28)13-20/h2,5-6,11-14,17,23-24,29-30H,3-4,7-10,15-16H2,1H3,(H,31,32)(H,33,34)/t17-,23+,24+/m1/s1
• InChIKey: FSFPZHXRPLARMQ-CQLNOVPUSA-N
• XLogP: 3.99
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
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 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (CID 68724871) is 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

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

What is the InChIKey of 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

The InChIKey is FSFPZHXRPLARMQ-CQLNOVPUSA-N. The full InChI is InChI=1S/C26H33ClFN3O5/c1-29-23(10-17-4-3-8-35-16-17)15-31-25(32)19-6-2-5-18(11-19)24(36-9-7-30-26(33)34)20-12-21(27)14-22(28)13-20/h2,5-6,11-14,17,23-24,29-30H,3-4,7-10,15-16H2,1H3,(H,31,32)(H,33,34)/t17-,23+,24+/m1/s1.

What are the key properties of 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid has a molecular weight of 522.02 g/mol, XLogP of 3.99, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68724871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).