(4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C27H25F2NO3 — CID 67869344

IUPAC(4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H25F2NO3/c1-16(2)27-23(12-11-22-13-21(31)14-26(32)33-22)24(17-3-7-19(28)8-4-17)15-25(30-27)18-5-9-20(29)10-6-18/h3-12,15-16,21-22,31H,13-14H2,1-2H3/b12-11+/t21-,22-/m1/s1
InChIKeyHTIWAOOZGHNHMJ-CXYUPCIPSA-N
MW449.50 g/mol
LogP5.90
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67869344) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID67869344
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H25F2NO3/c1-16(2)27-23(12-11-22-13-21(31)14-26(32)33-22)24(17-3-7-19(28)8-4-17)15-25(30-27)18-5-9-20(29)10-6-18/h3-12,15-16,21-22,31H,13-14H2,1-2H3/b12-11+/t21-,22-/m1/s1
InChIKeyHTIWAOOZGHNHMJ-CXYUPCIPSA-N
XLogP5.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 67869344) is (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is HTIWAOOZGHNHMJ-CXYUPCIPSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-16(2)27-23(12-11-22-13-21(31)14-26(32)33-22)24(17-3-7-19(28)8-4-17)15-25(30-27)18-5-9-20(29)10-6-18/h3-12,15-16,21-22,31H,13-14H2,1-2H3/b12-11+/t21-,22-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 449.50 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[4,6-bis(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67869344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).