(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide

C37H50F6N2O4 — CID 15341482

About (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide

(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide (PubChem CID 15341482) has the molecular formula C37H50F6N2O4 and a molecular weight of 700.81 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide
• PubChem CID: 15341482
• Molecular Formula: C37H50F6N2O4
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.37
• IUPAC Name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide
• SMILES: CO[C@](C(=O)N[C@@H](C)CCCCCCCCCCC[C@H]1CCCN1C(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C37H50F6N2O4/c1-28(44-32(46)34(48-2,36(38,39)40)29-21-14-11-15-22-29)20-13-9-7-5-4-6-8-10-18-25-31-26-19-27-45(31)33(47)35(49-3,37(41,42)43)30-23-16-12-17-24-30/h11-12,14-17,21-24,28,31H,4-10,13,18-20,25-27H2,1-3H3,(H,44,46)/t28-,31-,34-,35-/m0/s1
• InChIKey: PHVCNKVEKSQGCT-ZVESUYIESA-N
• XLogP: 8.98
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide?

The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide (CID 15341482) is (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide.

What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide?

The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide is CO[C@](C(=O)N[C@@H](C)CCCCCCCCCCC[C@H]1CCCN1C(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide?

The InChIKey is PHVCNKVEKSQGCT-ZVESUYIESA-N. The full InChI is InChI=1S/C37H50F6N2O4/c1-28(44-32(46)34(48-2,36(38,39)40)29-21-14-11-15-22-29)20-13-9-7-5-4-6-8-10-18-25-31-26-19-27-45(31)33(47)35(49-3,37(41,42)43)30-23-16-12-17-24-30/h11-12,14-17,21-24,28,31H,4-10,13,18-20,25-27H2,1-3H3,(H,44,46)/t28-,31-,34-,35-/m0/s1.

What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide?

(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide has a molecular weight of 700.81 g/mol, XLogP of 8.98, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide is sourced from PubChem (CID 15341482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).