(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile

C33H24F2N2O2 — CID 95167400

IUPAC(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C33H24F2N2O2/c34-26-15-11-22(12-16-26)28-19-33(39,25-9-5-2-6-10-25)30(31(38)24-7-3-1-4-8-24)29(32(28,20-36)21-37)23-13-17-27(35)18-14-23/h1-18,28-30,39H,19H2/t28-,29+,30-,33-/m0/s1
InChIKeyXLMJMYIGVIBKLG-MJOCGKAJSA-N
MW518.56 g/mol
LogP6.66
Rot. Bonds5

About (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile

(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile (PubChem CID 95167400) has the molecular formula C33H24F2N2O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
PubChem CID95167400
Molecular FormulaC33H24F2N2O2
Molecular Weight518.56 g/mol
Exact Mass518.18
IUPAC Name(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C33H24F2N2O2/c34-26-15-11-22(12-16-26)28-19-33(39,25-9-5-2-6-10-25)30(31(38)24-7-3-1-4-8-24)29(32(28,20-36)21-37)23-13-17-27(35)18-14-23/h1-18,28-30,39H,19H2/t28-,29+,30-,33-/m0/s1
InChIKeyXLMJMYIGVIBKLG-MJOCGKAJSA-N
XLogP6.66
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile?
The IUPAC name of (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile (CID 95167400) is (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile is N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile?
The InChIKey is XLMJMYIGVIBKLG-MJOCGKAJSA-N. The full InChI is InChI=1S/C33H24F2N2O2/c34-26-15-11-22(12-16-26)28-19-33(39,25-9-5-2-6-10-25)30(31(38)24-7-3-1-4-8-24)29(32(28,20-36)21-37)23-13-17-27(35)18-14-23/h1-18,28-30,39H,19H2/t28-,29+,30-,33-/m0/s1.
What are the key properties of (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile?
(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile has a molecular weight of 518.56 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 95167400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).