ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid

C24H24ClF3N4O6 — CID 175726629

IUPACethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23ClN4O4.C2HF3O2/c1-2-31-22(30)20(28)12-18(25-21(29)19-13-24-27-26-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;3-2(4,5)1(6)7/h3-9,11,13,18,20,28H,2,10,12H2,1H3,(H,25,29)(H,24,26,27);(H,6,7)/t18-,20-;/m1./s1
InChIKeyCPEWIOZQGMSHLN-OVAHNPOGSA-N
MW556.93 g/mol
LogP3.41
Rot. Bonds9

About ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid

ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 175726629) has the molecular formula C24H24ClF3N4O6 and a molecular weight of 556.93 g/mol. Its IUPAC name is ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
PubChem CID175726629
Molecular FormulaC24H24ClF3N4O6
Molecular Weight556.93 g/mol
Exact Mass556.13
IUPAC Nameethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23ClN4O4.C2HF3O2/c1-2-31-22(30)20(28)12-18(25-21(29)19-13-24-27-26-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;3-2(4,5)1(6)7/h3-9,11,13,18,20,28H,2,10,12H2,1H3,(H,25,29)(H,24,26,27);(H,6,7)/t18-,20-;/m1./s1
InChIKeyCPEWIOZQGMSHLN-OVAHNPOGSA-N
XLogP3.41
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.93
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259135
ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259134
ethyl (2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969971
ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67973752
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
CID 126659735
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid (CID 175726629) is ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CPEWIOZQGMSHLN-OVAHNPOGSA-N. The full InChI is InChI=1S/C22H23ClN4O4.C2HF3O2/c1-2-31-22(30)20(28)12-18(25-21(29)19-13-24-27-26-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;3-2(4,5)1(6)7/h3-9,11,13,18,20,28H,2,10,12H2,1H3,(H,25,29)(H,24,26,27);(H,6,7)/t18-,20-;/m1./s1.
What are the key properties of ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid?
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 556.93 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175726629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).