(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile

C33H24F2N2O2 — CID 139086712

IUPAC(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)C[C@@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H24F2N2O2/c34-26-15-11-24(12-16-26)31(38)30-29(23-9-5-2-6-10-23)32(20-36,21-37)28(22-7-3-1-4-8-22)19-33(30,39)25-13-17-27(35)18-14-25/h1-18,28-30,39H,19H2/t28-,29-,30+,33-/m1/s1
InChIKeyZBGUMOKDEJRSRA-LFQASTLSSA-N
MW518.56 g/mol
LogP6.66
Rot. Bonds5

About (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile

(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile (PubChem CID 139086712) has the molecular formula C33H24F2N2O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
PubChem CID139086712
Molecular FormulaC33H24F2N2O2
Molecular Weight518.56 g/mol
Exact Mass518.18
IUPAC Name(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)C[C@@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H24F2N2O2/c34-26-15-11-24(12-16-26)31(38)30-29(23-9-5-2-6-10-23)32(20-36,21-37)28(22-7-3-1-4-8-22)19-33(30,39)25-13-17-27(35)18-14-25/h1-18,28-30,39H,19H2/t28-,29-,30+,33-/m1/s1
InChIKeyZBGUMOKDEJRSRA-LFQASTLSSA-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,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile?
The IUPAC name of (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile (CID 139086712) is (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccccc2)C[C@@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile?
The InChIKey is ZBGUMOKDEJRSRA-LFQASTLSSA-N. The full InChI is InChI=1S/C33H24F2N2O2/c34-26-15-11-24(12-16-26)31(38)30-29(23-9-5-2-6-10-23)32(20-36,21-37)28(22-7-3-1-4-8-22)19-33(30,39)25-13-17-27(35)18-14-25/h1-18,28-30,39H,19H2/t28-,29-,30+,33-/m1/s1.
What are the key properties of (2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile?
(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-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,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 139086712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).