(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one

C23H18Cl2FNO2 — CID 90372005

IUPAC(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
SMILESO=C1N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)O[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C23H18Cl2FNO2/c24-17-7-3-15(4-8-17)21-22(16-5-9-18(25)10-6-16)29-20(23(28)27-21)13-14-1-11-19(26)12-2-14/h1-12,20-22H,13H2,(H,27,28)/t20-,21+,22-/m0/s1
InChIKeyNNHHVXDUFOZJBY-BDTNDASRSA-N
MW430.31 g/mol
LogP5.67
Rot. Bonds4

About (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one

(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one (PubChem CID 90372005) has the molecular formula C23H18Cl2FNO2 and a molecular weight of 430.31 g/mol. Its IUPAC name is (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
PubChem CID90372005
Molecular FormulaC23H18Cl2FNO2
Molecular Weight430.31 g/mol
Exact Mass429.07
IUPAC Name(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
SMILESO=C1N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)O[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C23H18Cl2FNO2/c24-17-7-3-15(4-8-17)21-22(16-5-9-18(25)10-6-16)29-20(23(28)27-21)13-14-1-11-19(26)12-2-14/h1-12,20-22H,13H2,(H,27,28)/t20-,21+,22-/m0/s1
InChIKeyNNHHVXDUFOZJBY-BDTNDASRSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
The IUPAC name of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one (CID 90372005) is (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
The canonical SMILES for (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one is O=C1N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)O[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
The InChIKey is NNHHVXDUFOZJBY-BDTNDASRSA-N. The full InChI is InChI=1S/C23H18Cl2FNO2/c24-17-7-3-15(4-8-17)21-22(16-5-9-18(25)10-6-16)29-20(23(28)27-21)13-14-1-11-19(26)12-2-14/h1-12,20-22H,13H2,(H,27,28)/t20-,21+,22-/m0/s1.
What are the key properties of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one has a molecular weight of 430.31 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one is sourced from PubChem (CID 90372005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).