(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile

C23H16F6N2O2 — CID 124833525

IUPAC(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C23H16F6N2O2/c24-22(25,26)19(32)18-17(15-9-5-2-6-10-15)20(12-30,13-31)16(14-7-3-1-4-8-14)11-21(18,33)23(27,28)29/h1-10,16-18,33H,11H2/t16-,17+,18-,21+/m0/s1
InChIKeyOFYBRSREMVRCFU-TWFHAPMSSA-N
MW466.38 g/mol
LogP5.03
Rot. Bonds3

About (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile

(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile (PubChem CID 124833525) has the molecular formula C23H16F6N2O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile
PubChem CID124833525
Molecular FormulaC23H16F6N2O2
Molecular Weight466.38 g/mol
Exact Mass466.11
IUPAC Name(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C23H16F6N2O2/c24-22(25,26)19(32)18-17(15-9-5-2-6-10-15)20(12-30,13-31)16(14-7-3-1-4-8-14)11-21(18,33)23(27,28)29/h1-10,16-18,33H,11H2/t16-,17+,18-,21+/m0/s1
InChIKeyOFYBRSREMVRCFU-TWFHAPMSSA-N
XLogP5.03
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
CID 139086712
(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
CID 95167400
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608
(2S,3R,4R,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 100884599
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483891
trans-(1S,2R)-1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483746
2,2,2-trifluoro-1-[(1R,2R)-2-phenylcyclopropyl]ethanone
CID 45081115
2-(furan-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarbonitrile
CID 141135822

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile?
The IUPAC name of (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile (CID 124833525) is (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile is N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(C(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile?
The InChIKey is OFYBRSREMVRCFU-TWFHAPMSSA-N. The full InChI is InChI=1S/C23H16F6N2O2/c24-22(25,26)19(32)18-17(15-9-5-2-6-10-15)20(12-30,13-31)16(14-7-3-1-4-8-14)11-21(18,33)23(27,28)29/h1-10,16-18,33H,11H2/t16-,17+,18-,21+/m0/s1.
What are the key properties of (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile?
(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile has a molecular weight of 466.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 124833525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).