dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate

C26H22F2N2O5 — CID 50992601

IUPACdimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H](C(C)=O)C[C@](C#N)(C(=O)OC)[C@H]1c1cccc(F)c1
InChIInChI=1S/C26H22F2N2O5/c1-15(31)20-12-25(13-29,23(32)34-2)22(17-7-5-9-19(28)11-17)26(14-30,24(33)35-3)21(20)16-6-4-8-18(27)10-16/h4-11,20-22H,12H2,1-3H3/t20-,21-,22+,25+,26+/m0/s1
InChIKeyHQFWSZNQMIYAJB-WQVMVKNYSA-N
MW480.47 g/mol
LogP3.81
Rot. Bonds5

About dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate

dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 50992601) has the molecular formula C26H22F2N2O5 and a molecular weight of 480.47 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate
PubChem CID50992601
Molecular FormulaC26H22F2N2O5
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Namedimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H](C(C)=O)C[C@](C#N)(C(=O)OC)[C@H]1c1cccc(F)c1
InChIInChI=1S/C26H22F2N2O5/c1-15(31)20-12-25(13-29,23(32)34-2)22(17-7-5-9-19(28)11-17)26(14-30,24(33)35-3)21(20)16-6-4-8-18(27)10-16/h4-11,20-22H,12H2,1-3H3/t20-,21-,22+,25+,26+/m0/s1
InChIKeyHQFWSZNQMIYAJB-WQVMVKNYSA-N
XLogP3.81
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 91694182
methyl 4-(3-fluorophenyl)-2-methylpiperidine-2-carboxylate
CID 117258353
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
CID 102297519
dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 10504618
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile
CID 134811916
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
methyl 1-[dimethylamino-(3-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116912777
methyl (1S,3S,3aR,6aR)-1-(3-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901684

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate (CID 50992601) is dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate is COC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H](C(C)=O)C[C@](C#N)(C(=O)OC)[C@H]1c1cccc(F)c1.
What is the InChIKey of dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is HQFWSZNQMIYAJB-WQVMVKNYSA-N. The full InChI is InChI=1S/C26H22F2N2O5/c1-15(31)20-12-25(13-29,23(32)34-2)22(17-7-5-9-19(28)11-17)26(14-30,24(33)35-3)21(20)16-6-4-8-18(27)10-16/h4-11,20-22H,12H2,1-3H3/t20-,21-,22+,25+,26+/m0/s1.
What are the key properties of dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate?
dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 480.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 50992601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).