2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate

C34H33F6N3O4 — CID 123419716

IUPAC2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(CCc1cccc(F)c1CCC1CNC(C#COC(=O)NCC(F)(F)F)CO1)CCC(c1ccc(F)cc1)c1cncc(F)c1
InChIInChI=1S/C34H33F6N3O4/c35-25-7-4-23(5-8-25)30(24-16-26(36)18-41-17-24)12-10-28(44)9-6-22-2-1-3-32(37)31(22)13-11-29-19-42-27(20-47-29)14-15-46-33(45)43-21-34(38,39)40/h1-5,7-8,16-18,27,29-30,42H,6,9-13,19-21H2,(H,43,45)
InChIKeyNPJDLBIVYALGJW-UHFFFAOYSA-N
MW661.64 g/mol
LogP6.15
Rot. Bonds12

About 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate

2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 123419716) has the molecular formula C34H33F6N3O4 and a molecular weight of 661.64 g/mol. Its IUPAC name is 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID123419716
Molecular FormulaC34H33F6N3O4
Molecular Weight661.64 g/mol
Exact Mass661.24
IUPAC Name2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(CCc1cccc(F)c1CCC1CNC(C#COC(=O)NCC(F)(F)F)CO1)CCC(c1ccc(F)cc1)c1cncc(F)c1
InChIInChI=1S/C34H33F6N3O4/c35-25-7-4-23(5-8-25)30(24-16-26(36)18-41-17-24)12-10-28(44)9-6-22-2-1-3-32(37)31(22)13-11-29-19-42-27(20-47-29)14-15-46-33(45)43-21-34(38,39)40/h1-5,7-8,16-18,27,29-30,42H,6,9-13,19-21H2,(H,43,45)
InChIKeyNPJDLBIVYALGJW-UHFFFAOYSA-N
XLogP6.15
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate (CID 123419716) is 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate is O=C(CCc1cccc(F)c1CCC1CNC(C#COC(=O)NCC(F)(F)F)CO1)CCC(c1ccc(F)cc1)c1cncc(F)c1.
What is the InChIKey of 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is NPJDLBIVYALGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6N3O4/c35-25-7-4-23(5-8-25)30(24-16-26(36)18-41-17-24)12-10-28(44)9-6-22-2-1-3-32(37)31(22)13-11-29-19-42-27(20-47-29)14-15-46-33(45)43-21-34(38,39)40/h1-5,7-8,16-18,27,29-30,42H,6,9-13,19-21H2,(H,43,45).
What are the key properties of 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?
2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 661.64 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2-fluoro-6-[6-(4-fluorophenyl)-6-(5-fluoro-3-pyridinyl)-3-oxohexyl]phenyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 123419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).