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

C28H20Cl3FN2O2 — CID 86280701

IUPAC(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
SMILESO=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1ccnc(Cl)c1
InChIInChI=1S/C28H20Cl3FN2O2/c29-20-7-3-18(4-8-20)26-27(19-5-9-21(30)10-6-19)36-24(15-17-1-11-22(32)12-2-17)28(35)34(26)23-13-14-33-25(31)16-23/h1-14,16,24,26-27H,15H2/t24-,26+,27-/m1/s1
InChIKeyKDMZQPXBRXKOKS-FXVJXKIMSA-N
MW541.84 g/mol
LogP7.64
Rot. Bonds5

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

(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one (PubChem CID 86280701) has the molecular formula C28H20Cl3FN2O2 and a molecular weight of 541.84 g/mol. Its IUPAC name is (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
PubChem CID86280701
Molecular FormulaC28H20Cl3FN2O2
Molecular Weight541.84 g/mol
Exact Mass540.06
IUPAC Name(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one
SMILESO=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1ccnc(Cl)c1
InChIInChI=1S/C28H20Cl3FN2O2/c29-20-7-3-18(4-8-20)26-27(19-5-9-21(30)10-6-19)36-24(15-17-1-11-22(32)12-2-17)28(35)34(26)23-13-14-33-25(31)16-23/h1-14,16,24,26-27H,15H2/t24-,26+,27-/m1/s1
InChIKeyKDMZQPXBRXKOKS-FXVJXKIMSA-N
XLogP7.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
The IUPAC name of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one (CID 86280701) is (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one.
What is the SMILES notation for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
The canonical SMILES for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one is O=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1ccnc(Cl)c1.
What is the InChIKey of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
The InChIKey is KDMZQPXBRXKOKS-FXVJXKIMSA-N. The full InChI is InChI=1S/C28H20Cl3FN2O2/c29-20-7-3-18(4-8-20)26-27(19-5-9-21(30)10-6-19)36-24(15-17-1-11-22(32)12-2-17)28(35)34(26)23-13-14-33-25(31)16-23/h1-14,16,24,26-27H,15H2/t24-,26+,27-/m1/s1.
What are the key properties of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one?
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one has a molecular weight of 541.84 g/mol, XLogP of 7.64, 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)-4-(2-chloro-4-pyridinyl)-2-[(4-fluorophenyl)methyl]morpholin-3-one is sourced from PubChem (CID 86280701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).