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

C36H38F3N5O4 — CID 86578037

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-anilinoethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCNc2ccccc2)CO1
InChIInChI=1S/C36H38F3N5O4/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(45)44-34-21-40-20-33(39)31(34)15-14-30-19-43-29(22-47-30)23-48-36(46)42-17-16-41-28-4-2-1-3-5-28/h1-13,20-21,29-30,32,41,43H,14-19,22-23H2,(H,42,46)(H,44,45)/t29-,30+/m0/s1
InChIKeyHBGWKQAJWYIQPZ-XZWHSSHBSA-N
MW661.73 g/mol
LogP5.79
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-anilinoethyl)carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-anilinoethyl)carbamate (PubChem CID 86578037) has the molecular formula C36H38F3N5O4 and a molecular weight of 661.73 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-anilinoethyl)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-anilinoethyl)carbamate
PubChem CID86578037
Molecular FormulaC36H38F3N5O4
Molecular Weight661.73 g/mol
Exact Mass661.29
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-anilinoethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCNc2ccccc2)CO1
InChIInChI=1S/C36H38F3N5O4/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(45)44-34-21-40-20-33(39)31(34)15-14-30-19-43-29(22-47-30)23-48-36(46)42-17-16-41-28-4-2-1-3-5-28/h1-13,20-21,29-30,32,41,43H,14-19,22-23H2,(H,42,46)(H,44,45)/t29-,30+/m0/s1
InChIKeyHBGWKQAJWYIQPZ-XZWHSSHBSA-N
XLogP5.79
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-anilinoethyl)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-anilinoethyl)carbamate (CID 86578037) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-anilinoethyl)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-anilinoethyl)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-anilinoethyl)carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCNc2ccccc2)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-anilinoethyl)carbamate?
The InChIKey is HBGWKQAJWYIQPZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H38F3N5O4/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(45)44-34-21-40-20-33(39)31(34)15-14-30-19-43-29(22-47-30)23-48-36(46)42-17-16-41-28-4-2-1-3-5-28/h1-13,20-21,29-30,32,41,43H,14-19,22-23H2,(H,42,46)(H,44,45)/t29-,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-anilinoethyl)carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-anilinoethyl)carbamate has a molecular weight of 661.73 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 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-anilinoethyl)carbamate is sourced from PubChem (CID 86578037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).