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

C28H21Cl2FN2O2 — CID 165414772

IUPAC(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one
SMILESO=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1cccnc1
InChIInChI=1S/C28H21Cl2FN2O2/c29-21-9-5-19(6-10-21)26-27(20-7-11-22(30)12-8-20)35-25(16-18-3-13-23(31)14-4-18)28(34)33(26)24-2-1-15-32-17-24/h1-15,17,25-27H,16H2/t25-,26+,27-/m1/s1
InChIKeyNKGNWIMUMHTIQK-KWXIBIRDSA-N
MW507.39 g/mol
LogP6.98
Rot. Bonds5

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

(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one (PubChem CID 165414772) has the molecular formula C28H21Cl2FN2O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one.

Molecular Properties

Compound Name(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one
PubChem CID165414772
Molecular FormulaC28H21Cl2FN2O2
Molecular Weight507.39 g/mol
Exact Mass506.10
IUPAC Name(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one
SMILESO=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1cccnc1
InChIInChI=1S/C28H21Cl2FN2O2/c29-21-9-5-19(6-10-21)26-27(20-7-11-22(30)12-8-20)35-25(16-18-3-13-23(31)14-4-18)28(34)33(26)24-2-1-15-32-17-24/h1-15,17,25-27H,16H2/t25-,26+,27-/m1/s1
InChIKeyNKGNWIMUMHTIQK-KWXIBIRDSA-N
XLogP6.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one?
The IUPAC name of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one (CID 165414772) is (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one.
What is the SMILES notation for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one?
The canonical SMILES for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one is O=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1cccnc1.
What is the InChIKey of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one?
The InChIKey is NKGNWIMUMHTIQK-KWXIBIRDSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O2/c29-21-9-5-19(6-10-21)26-27(20-7-11-22(30)12-8-20)35-25(16-18-3-13-23(31)14-4-18)28(34)33(26)24-2-1-15-32-17-24/h1-15,17,25-27H,16H2/t25-,26+,27-/m1/s1.
What are the key properties of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one?
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one has a molecular weight of 507.39 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4-pyridin-3-ylmorpholin-3-one is sourced from PubChem (CID 165414772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).