propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate

C36H38F3N3O3 — CID 58741453

IUPACpropyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate
SMILESCCCOC(=O)C(NCC(C)(C)CNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H38F3N3O3/c1-4-22-45-34(44)32(26-10-6-5-7-11-26)41-24-35(2,3)23-40-28-18-20-29(21-19-28)42-33(43)31-13-9-8-12-30(31)25-14-16-27(17-15-25)36(37,38)39/h5-21,32,40-41H,4,22-24H2,1-3H3,(H,42,43)
InChIKeyNZNVQZBHQSMSEM-UHFFFAOYSA-N
MW617.71 g/mol
LogP8.35
Rot. Bonds13

About propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate

propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate (PubChem CID 58741453) has the molecular formula C36H38F3N3O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namepropyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate
PubChem CID58741453
Molecular FormulaC36H38F3N3O3
Molecular Weight617.71 g/mol
Exact Mass617.29
IUPAC Namepropyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate
SMILESCCCOC(=O)C(NCC(C)(C)CNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H38F3N3O3/c1-4-22-45-34(44)32(26-10-6-5-7-11-26)41-24-35(2,3)23-40-28-18-20-29(21-19-28)42-33(43)31-13-9-8-12-30(31)25-14-16-27(17-15-25)36(37,38)39/h5-21,32,40-41H,4,22-24H2,1-3H3,(H,42,43)
InChIKeyNZNVQZBHQSMSEM-UHFFFAOYSA-N
XLogP8.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate with MolForge

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Related Compounds

propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate
CID 58741403
propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
CID 58741390
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
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
N-[4-[2-[[2-(ethylamino)-2-oxo-1-phenylethyl]-methylamino]ethyl-methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741392
2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
CID 142175363
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate?
The IUPAC name of propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate (CID 58741453) is propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate.
What is the SMILES notation for propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate?
The canonical SMILES for propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate is CCCOC(=O)C(NCC(C)(C)CNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate?
The InChIKey is NZNVQZBHQSMSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N3O3/c1-4-22-45-34(44)32(26-10-6-5-7-11-26)41-24-35(2,3)23-40-28-18-20-29(21-19-28)42-33(43)31-13-9-8-12-30(31)25-14-16-27(17-15-25)36(37,38)39/h5-21,32,40-41H,4,22-24H2,1-3H3,(H,42,43).
What are the key properties of propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate?
propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate has a molecular weight of 617.71 g/mol, XLogP of 8.35, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate is sourced from PubChem (CID 58741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).