diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate

C26H22F6N2O4 — CID 10875220

IUPACdiethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(N)[C@](C#N)(C(=O)OCC)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F6N2O4/c1-3-37-22(35)19-18(14-5-9-16(10-6-14)25(27,28)29)20(15-7-11-17(12-8-15)26(30,31)32)24(13-33,21(19)34)23(36)38-4-2/h5-12,18,20H,3-4,34H2,1-2H3/t18-,20+,24-/m1/s1
InChIKeyIMOUIJRLBVOZOE-LJFZDNNRSA-N
MW540.46 g/mol
LogP5.45
Rot. Bonds6

About diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate

diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate (PubChem CID 10875220) has the molecular formula C26H22F6N2O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
PubChem CID10875220
Molecular FormulaC26H22F6N2O4
Molecular Weight540.46 g/mol
Exact Mass540.15
IUPAC Namediethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(N)[C@](C#N)(C(=O)OCC)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F6N2O4/c1-3-37-22(35)19-18(14-5-9-16(10-6-14)25(27,28)29)20(15-7-11-17(12-8-15)26(30,31)32)24(13-33,21(19)34)23(36)38-4-2/h5-12,18,20H,3-4,34H2,1-2H3/t18-,20+,24-/m1/s1
InChIKeyIMOUIJRLBVOZOE-LJFZDNNRSA-N
XLogP5.45
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
CID 101197151
ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
ethyl 2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387451
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387519
ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 162662465
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
ethyl 6-amino-5-cyano-2-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 2839419

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate (CID 10875220) is diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate is CCOC(=O)C1=C(N)[C@](C#N)(C(=O)OCC)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate?
The InChIKey is IMOUIJRLBVOZOE-LJFZDNNRSA-N. The full InChI is InChI=1S/C26H22F6N2O4/c1-3-37-22(35)19-18(14-5-9-16(10-6-14)25(27,28)29)20(15-7-11-17(12-8-15)26(30,31)32)24(13-33,21(19)34)23(36)38-4-2/h5-12,18,20H,3-4,34H2,1-2H3/t18-,20+,24-/m1/s1.
What are the key properties of diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate?
diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate has a molecular weight of 540.46 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 10875220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).