methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

C59H52F3N5O4 — CID 59127982

IUPACmethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C59H52F3N5O4/c1-71-57(70)53(38-49-39-67(40-63-49)58(44-18-8-3-9-19-44,45-20-10-4-11-21-45)46-22-12-5-13-23-46)65-56(69)54(42-16-6-2-7-17-42)43-34-36-66(37-35-43)50-32-30-48(31-33-50)64-55(68)52-25-15-14-24-51(52)41-26-28-47(29-27-41)59(60,61)62/h2-33,39-40,43,53-54H,34-38H2,1H3,(H,64,68)(H,65,69)
InChIKeyUGRDEZBXVTZKEC-UHFFFAOYSA-N
MW952.09 g/mol
LogP11.56
Rot. Bonds15

About methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 59127982) has the molecular formula C59H52F3N5O4 and a molecular weight of 952.09 g/mol. Its IUPAC name is methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID59127982
Molecular FormulaC59H52F3N5O4
Molecular Weight952.09 g/mol
Exact Mass951.40
IUPAC Namemethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C59H52F3N5O4/c1-71-57(70)53(38-49-39-67(40-63-49)58(44-18-8-3-9-19-44,45-20-10-4-11-21-45)46-22-12-5-13-23-46)65-56(69)54(42-16-6-2-7-17-42)43-34-36-66(37-35-43)50-32-30-48(31-33-50)64-55(68)52-25-15-14-24-51(52)41-26-28-47(29-27-41)59(60,61)62/h2-33,39-40,43,53-54H,34-38H2,1H3,(H,64,68)(H,65,69)
InChIKeyUGRDEZBXVTZKEC-UHFFFAOYSA-N
XLogP11.56
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.09
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate with MolForge

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Related Compounds

methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate
CID 11444832
methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
CID 118727520
(2S)-6-amino-2-[[(6S,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-6-phenyl-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid
CID 122181482
methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate
CID 122185657
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CID 155559532
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CID 44326188
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4-(2-Benzoylamino-2-methoxycarbonylethyl)-2-fluoro-1-triphenylmethylimidazole
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4-(2-Cyclohexylcarbonylamino-2-methoxycarbonylethyl)-2-fluoro-1-triphenylmethylimidazole
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(2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid
CID 57084206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (CID 59127982) is methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is UGRDEZBXVTZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52F3N5O4/c1-71-57(70)53(38-49-39-67(40-63-49)58(44-18-8-3-9-19-44,45-20-10-4-11-21-45)46-22-12-5-13-23-46)65-56(69)54(42-16-6-2-7-17-42)43-34-36-66(37-35-43)50-32-30-48(31-33-50)64-55(68)52-25-15-14-24-51(52)41-26-28-47(29-27-41)59(60,61)62/h2-33,39-40,43,53-54H,34-38H2,1H3,(H,64,68)(H,65,69).
What are the key properties of methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 952.09 g/mol, XLogP of 11.56, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 59127982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).