propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate

C35H36F3N3O3 — CID 58741396

IUPACpropyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate
SMILESCCCOC(=O)C(c1ccccc1)N(C)CCN(C)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H36F3N3O3/c1-4-24-44-34(43)32(26-10-6-5-7-11-26)41(3)23-22-40(2)29-20-18-28(19-21-29)39-33(42)31-13-9-8-12-30(31)25-14-16-27(17-15-25)35(36,37)38/h5-21,32H,4,22-24H2,1-3H3,(H,39,42)
InChIKeyPDWILDQHKZNHLV-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.69
Rot. Bonds12

About propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate

propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate (PubChem CID 58741396) has the molecular formula C35H36F3N3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namepropyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate
PubChem CID58741396
Molecular FormulaC35H36F3N3O3
Molecular Weight603.69 g/mol
Exact Mass603.27
IUPAC Namepropyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate
SMILESCCCOC(=O)C(c1ccccc1)N(C)CCN(C)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H36F3N3O3/c1-4-24-44-34(43)32(26-10-6-5-7-11-26)41(3)23-22-40(2)29-20-18-28(19-21-29)39-33(42)31-13-9-8-12-30(31)25-14-16-27(17-15-25)35(36,37)38/h5-21,32H,4,22-24H2,1-3H3,(H,39,42)
InChIKeyPDWILDQHKZNHLV-UHFFFAOYSA-N
XLogP7.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.69
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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Related Compounds

N-[4-[2-[[2-(ethylamino)-2-oxo-1-phenylethyl]-methylamino]ethyl-methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741392
propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
CID 58741390
propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate
CID 58741453
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
N-[3-(N-methylanilino)propyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 44758028
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate
CID 58741403
N-[4-[[[2-(pentanoylamino)-2-phenylacetyl]amino]methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91347044
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353

Frequently Asked Questions

What is the IUPAC name of propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate?
The IUPAC name of propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate (CID 58741396) is propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate.
What is the SMILES notation for propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate?
The canonical SMILES for propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N(C)CCN(C)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate?
The InChIKey is PDWILDQHKZNHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3/c1-4-24-44-34(43)32(26-10-6-5-7-11-26)41(3)23-22-40(2)29-20-18-28(19-21-29)39-33(42)31-13-9-8-12-30(31)25-14-16-27(17-15-25)35(36,37)38/h5-21,32H,4,22-24H2,1-3H3,(H,39,42).
What are the key properties of propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate?
propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate has a molecular weight of 603.69 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate is sourced from PubChem (CID 58741396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).