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

C32H34F3N3O4 — CID 58869909

IUPACethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C32H34F3N3O4/c1-3-42-31(41)21(2)36-29(39)20-22-16-18-38(19-17-22)26-14-12-25(13-15-26)37-30(40)28-7-5-4-6-27(28)23-8-10-24(11-9-23)32(33,34)35/h4-15,21-22H,3,16-20H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyLIIZZDVYCSWHNW-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.30
Rot. Bonds9

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

ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate (PubChem CID 58869909) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
PubChem CID58869909
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Nameethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C32H34F3N3O4/c1-3-42-31(41)21(2)36-29(39)20-22-16-18-38(19-17-22)26-14-12-25(13-15-26)37-30(40)28-7-5-4-6-27(28)23-8-10-24(11-9-23)32(33,34)35/h4-15,21-22H,3,16-20H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyLIIZZDVYCSWHNW-UHFFFAOYSA-N
XLogP6.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 58869882
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
CID 11192887
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
N-(cyclohexylmethyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxamide
CID 59446808
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate
CID 143062875
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
CID 59128011
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate (CID 58869909) is ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate is CCOC(=O)C(C)NC(=O)CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate?
The InChIKey is LIIZZDVYCSWHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-3-42-31(41)21(2)36-29(39)20-22-16-18-38(19-17-22)26-14-12-25(13-15-26)37-30(40)28-7-5-4-6-27(28)23-8-10-24(11-9-23)32(33,34)35/h4-15,21-22H,3,16-20H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate?
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate has a molecular weight of 581.64 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 58869909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).