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

C59H52F3N5O4 — CID 59127919

IUPACmethyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C59H52F3N5O4/c1-71-57(70)53(38-50-39-67(40-63-50)58(45-18-8-3-9-19-45,46-20-10-4-11-21-46)47-22-12-5-13-23-47)65-56(69)54(44-16-6-2-7-17-44)66-36-34-42(35-37-66)41-28-32-49(33-29-41)64-55(68)52-25-15-14-24-51(52)43-26-30-48(31-27-43)59(60,61)62/h2-33,39-40,42,53-54H,34-38H2,1H3,(H,64,68)(H,65,69)
InChIKeyCBPGHPZHTWMCEV-UHFFFAOYSA-N
MW952.09 g/mol
LogP11.48
Rot. Bonds15

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

methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 59127919) has the molecular formula C59H52F3N5O4 and a molecular weight of 952.09 g/mol. Its IUPAC name is methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID59127919
Molecular FormulaC59H52F3N5O4
Molecular Weight952.09 g/mol
Exact Mass951.40
IUPAC Namemethyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C59H52F3N5O4/c1-71-57(70)53(38-50-39-67(40-63-50)58(45-18-8-3-9-19-45,46-20-10-4-11-21-46)47-22-12-5-13-23-47)65-56(69)54(44-16-6-2-7-17-44)66-36-34-42(35-37-66)41-28-32-49(33-29-41)64-55(68)52-25-15-14-24-51(52)43-26-30-48(31-27-43)59(60,61)62/h2-33,39-40,42,53-54H,34-38H2,1H3,(H,64,68)(H,65,69)
InChIKeyCBPGHPZHTWMCEV-UHFFFAOYSA-N
XLogP11.48
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 ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (CID 59127919) is methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is CBPGHPZHTWMCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52F3N5O4/c1-71-57(70)53(38-50-39-67(40-63-50)58(45-18-8-3-9-19-45,46-20-10-4-11-21-46)47-22-12-5-13-23-47)65-56(69)54(44-16-6-2-7-17-44)66-36-34-42(35-37-66)41-28-32-49(33-29-41)64-55(68)52-25-15-14-24-51(52)43-26-30-48(31-27-43)59(60,61)62/h2-33,39-40,42,53-54H,34-38H2,1H3,(H,64,68)(H,65,69).
What are the key properties of methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
methyl 2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 952.09 g/mol, XLogP of 11.48, 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-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 59127919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).