4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile

C25H19Cl2FN2O2 — CID 90356945

IUPAC4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@H](Cc2ccc(C#N)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2FN2O2/c1-30-23(16-4-8-19(26)9-5-16)24(17-6-10-20(27)11-7-17)32-22(25(30)31)13-15-2-3-18(14-29)21(28)12-15/h2-12,22-24H,13H2,1H3/t22-,23+,24-/m0/s1
InChIKeyLXYSKHLJOLFUIP-VXNXHJTFSA-N
MW469.34 g/mol
LogP5.89
Rot. Bonds4

About 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile

4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile (PubChem CID 90356945) has the molecular formula C25H19Cl2FN2O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile
PubChem CID90356945
Molecular FormulaC25H19Cl2FN2O2
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@H](Cc2ccc(C#N)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2FN2O2/c1-30-23(16-4-8-19(26)9-5-16)24(17-6-10-20(27)11-7-17)32-22(25(30)31)13-15-2-3-18(14-29)21(28)12-15/h2-12,22-24H,13H2,1H3/t22-,23+,24-/m0/s1
InChIKeyLXYSKHLJOLFUIP-VXNXHJTFSA-N
XLogP5.89
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile (CID 90356945) is 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile is CN1C(=O)[C@H](Cc2ccc(C#N)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is LXYSKHLJOLFUIP-VXNXHJTFSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O2/c1-30-23(16-4-8-19(26)9-5-16)24(17-6-10-20(27)11-7-17)32-22(25(30)31)13-15-2-3-18(14-29)21(28)12-15/h2-12,22-24H,13H2,1H3/t22-,23+,24-/m0/s1.
What are the key properties of 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile?
4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 469.34 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 90356945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).