ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate

C24H24FN5O3 — CID 118259135

IUPACethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCOC(=O)[C@@H](CC#N)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H24FN5O3/c1-2-33-24(32)19(10-11-26)14-21(28-23(31)22-15-27-30-29-22)12-16-6-8-17(9-7-16)18-4-3-5-20(25)13-18/h3-9,13,15,19,21H,2,10,12,14H2,1H3,(H,28,31)(H,27,29,30)/t19-,21+/m0/s1
InChIKeyUNQHMPMSFZFWQV-PZJWPPBQSA-N
MW449.49 g/mol
LogP3.43
Rot. Bonds10

About ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate

ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 118259135) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
PubChem CID118259135
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Nameethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCOC(=O)[C@@H](CC#N)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H24FN5O3/c1-2-33-24(32)19(10-11-26)14-21(28-23(31)22-15-27-30-29-22)12-16-6-8-17(9-7-16)18-4-3-5-20(25)13-18/h3-9,13,15,19,21H,2,10,12,14H2,1H3,(H,28,31)(H,27,29,30)/t19-,21+/m0/s1
InChIKeyUNQHMPMSFZFWQV-PZJWPPBQSA-N
XLogP3.43
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 131991525
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259134
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The IUPAC name of ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate (CID 118259135) is ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The canonical SMILES for ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate is CCOC(=O)[C@@H](CC#N)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The InChIKey is UNQHMPMSFZFWQV-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-2-33-24(32)19(10-11-26)14-21(28-23(31)22-15-27-30-29-22)12-16-6-8-17(9-7-16)18-4-3-5-20(25)13-18/h3-9,13,15,19,21H,2,10,12,14H2,1H3,(H,28,31)(H,27,29,30)/t19-,21+/m0/s1.
What are the key properties of ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 449.49 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 118259135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).