ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate

C32H34F3N3O4 — CID 143062875

IUPACethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CCN(c2ccc(NC(C=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C32H34F3N3O4/c1-2-42-31(41)20-36-30(40)19-22-15-17-38(18-16-22)26-13-11-25(12-14-26)37-29(21-39)28-6-4-3-5-27(28)23-7-9-24(10-8-23)32(33,34)35/h3-14,21-22,29,37H,2,15-20H2,1H3,(H,36,40)
InChIKeyYQCGGLSUKUXLDC-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.01
Rot. Bonds11

About ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate

ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate (PubChem CID 143062875) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate
PubChem CID143062875
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Nameethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CCN(c2ccc(NC(C=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C32H34F3N3O4/c1-2-42-31(41)20-36-30(40)19-22-15-17-38(18-16-22)26-13-11-25(12-14-26)37-29(21-39)28-6-4-3-5-27(28)23-7-9-24(10-8-23)32(33,34)35/h3-14,21-22,29,37H,2,15-20H2,1H3,(H,36,40)
InChIKeyYQCGGLSUKUXLDC-UHFFFAOYSA-N
XLogP6.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
CID 11192887
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 58869882
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
2-[4-(4-methylpiperidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009809
N-(cyclohexylmethyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxamide
CID 59446808
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate
CID 66677097
[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl N-tert-butylcarbamate
CID 174605305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate (CID 143062875) is ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CC1CCN(c2ccc(NC(C=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate?
The InChIKey is YQCGGLSUKUXLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-2-42-31(41)20-36-30(40)19-22-15-17-38(18-16-22)26-13-11-25(12-14-26)37-29(21-39)28-6-4-3-5-27(28)23-7-9-24(10-8-23)32(33,34)35/h3-14,21-22,29,37H,2,15-20H2,1H3,(H,36,40).
What are the key properties of ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate?
ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate has a molecular weight of 581.64 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate is sourced from PubChem (CID 143062875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).