[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate

C36H37F3N4O5 — CID 86578081

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCOc2ccccc2)CO1
InChIInChI=1S/C36H37F3N4O5/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(44)43-34-21-40-20-33(39)31(34)15-14-30-19-42-28(22-47-30)23-48-36(45)41-16-17-46-29-4-2-1-3-5-29/h1-13,20-21,28,30,32,42H,14-19,22-23H2,(H,41,45)(H,43,44)/t28-,30+/m0/s1
InChIKeyCUYYOXDJEYQDLQ-MFMCTBQISA-N
MW662.71 g/mol
LogP5.75
Rot. Bonds14

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate (PubChem CID 86578081) has the molecular formula C36H37F3N4O5 and a molecular weight of 662.71 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
PubChem CID86578081
Molecular FormulaC36H37F3N4O5
Molecular Weight662.71 g/mol
Exact Mass662.27
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCOc2ccccc2)CO1
InChIInChI=1S/C36H37F3N4O5/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(44)43-34-21-40-20-33(39)31(34)15-14-30-19-42-28(22-47-30)23-48-36(45)41-16-17-46-29-4-2-1-3-5-29/h1-13,20-21,28,30,32,42H,14-19,22-23H2,(H,41,45)(H,43,44)/t28-,30+/m0/s1
InChIKeyCUYYOXDJEYQDLQ-MFMCTBQISA-N
XLogP5.75
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate (CID 86578081) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCOc2ccccc2)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
The InChIKey is CUYYOXDJEYQDLQ-MFMCTBQISA-N. The full InChI is InChI=1S/C36H37F3N4O5/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(44)43-34-21-40-20-33(39)31(34)15-14-30-19-42-28(22-47-30)23-48-36(45)41-16-17-46-29-4-2-1-3-5-29/h1-13,20-21,28,30,32,42H,14-19,22-23H2,(H,41,45)(H,43,44)/t28-,30+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate has a molecular weight of 662.71 g/mol, XLogP of 5.75, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate is sourced from PubChem (CID 86578081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).