ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate

C36H36F3N3O3 — CID 58741368

IUPACethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H36F3N3O3/c1-3-45-35(44)33(26-9-5-4-6-10-26)41(2)29-21-23-42(24-22-29)30-19-17-28(18-20-30)40-34(43)32-12-8-7-11-31(32)25-13-15-27(16-14-25)36(37,38)39/h4-20,29,33H,3,21-24H2,1-2H3,(H,40,43)
InChIKeyCOKMLNJYGAHYFE-UHFFFAOYSA-N
MW615.70 g/mol
LogP7.83
Rot. Bonds9

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

ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate (PubChem CID 58741368) has the molecular formula C36H36F3N3O3 and a molecular weight of 615.70 g/mol. Its IUPAC name is ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
PubChem CID58741368
Molecular FormulaC36H36F3N3O3
Molecular Weight615.70 g/mol
Exact Mass615.27
IUPAC Nameethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H36F3N3O3/c1-3-45-35(44)33(26-9-5-4-6-10-26)41(2)29-21-23-42(24-22-29)30-19-17-28(18-20-30)40-34(43)32-12-8-7-11-31(32)25-13-15-27(16-14-25)36(37,38)39/h4-20,29,33H,3,21-24H2,1-2H3,(H,40,43)
InChIKeyCOKMLNJYGAHYFE-UHFFFAOYSA-N
XLogP7.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate (CID 58741368) is ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
The InChIKey is COKMLNJYGAHYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O3/c1-3-45-35(44)33(26-9-5-4-6-10-26)41(2)29-21-23-42(24-22-29)30-19-17-28(18-20-30)40-34(43)32-12-8-7-11-31(32)25-13-15-27(16-14-25)36(37,38)39/h4-20,29,33H,3,21-24H2,1-2H3,(H,40,43).
What are the key properties of ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate has a molecular weight of 615.70 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate is sourced from PubChem (CID 58741368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).