propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate

C34H34F3N3O3 — CID 58741390

IUPACpropyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
SMILESCCCOC(=O)C(NCCCNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H34F3N3O3/c1-2-23-43-33(42)31(25-9-4-3-5-10-25)39-22-8-21-38-27-17-19-28(20-18-27)40-32(41)30-12-7-6-11-29(30)24-13-15-26(16-14-24)34(35,36)37/h3-7,9-20,31,38-39H,2,8,21-23H2,1H3,(H,40,41)
InChIKeyZYHHROYAVRADNP-UHFFFAOYSA-N
MW589.66 g/mol
LogP7.71
Rot. Bonds13

About propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate

propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate (PubChem CID 58741390) has the molecular formula C34H34F3N3O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate.

Molecular Properties

Compound Namepropyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
PubChem CID58741390
Molecular FormulaC34H34F3N3O3
Molecular Weight589.66 g/mol
Exact Mass589.26
IUPAC Namepropyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
SMILESCCCOC(=O)C(NCCCNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H34F3N3O3/c1-2-23-43-33(42)31(25-9-4-3-5-10-25)39-22-8-21-38-27-17-19-28(20-18-27)40-32(41)30-12-7-6-11-29(30)24-13-15-26(16-14-24)34(35,36)37/h3-7,9-20,31,38-39H,2,8,21-23H2,1H3,(H,40,41)
InChIKeyZYHHROYAVRADNP-UHFFFAOYSA-N
XLogP7.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate
CID 58741453
propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate
CID 58741403
propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate
CID 58741396
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
N-[4-[[[2-(pentanoylamino)-2-phenylacetyl]amino]methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91347044
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
CID 2105849
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10184624
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069

Frequently Asked Questions

What is the IUPAC name of propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate?
The IUPAC name of propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate (CID 58741390) is propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate.
What is the SMILES notation for propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate?
The canonical SMILES for propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate is CCCOC(=O)C(NCCCNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate?
The InChIKey is ZYHHROYAVRADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O3/c1-2-23-43-33(42)31(25-9-4-3-5-10-25)39-22-8-21-38-27-17-19-28(20-18-27)40-32(41)30-12-7-6-11-29(30)24-13-15-26(16-14-24)34(35,36)37/h3-7,9-20,31,38-39H,2,8,21-23H2,1H3,(H,40,41).
What are the key properties of propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate?
propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate has a molecular weight of 589.66 g/mol, XLogP of 7.71, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate is sourced from PubChem (CID 58741390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).