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

C38H38F3N3O4 — CID 59127949

IUPACmethyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C38H38F3N3O4/c1-37(2,36(47)48-3)43-35(46)33(28-9-5-4-6-10-28)44-23-21-26(22-24-44)25-15-19-30(20-16-25)42-34(45)32-12-8-7-11-31(32)27-13-17-29(18-14-27)38(39,40)41/h4-20,26,33H,21-24H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyGXCAGVAYVJRUKK-UHFFFAOYSA-N
MW657.73 g/mol
LogP7.61
Rot. Bonds9

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

methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate (PubChem CID 59127949) has the molecular formula C38H38F3N3O4 and a molecular weight of 657.73 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate
PubChem CID59127949
Molecular FormulaC38H38F3N3O4
Molecular Weight657.73 g/mol
Exact Mass657.28
IUPAC Namemethyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C38H38F3N3O4/c1-37(2,36(47)48-3)43-35(46)33(28-9-5-4-6-10-28)44-23-21-26(22-24-44)25-15-19-30(20-16-25)42-34(45)32-12-8-7-11-31(32)27-13-17-29(18-14-27)38(39,40)41/h4-20,26,33H,21-24H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyGXCAGVAYVJRUKK-UHFFFAOYSA-N
XLogP7.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 59127916
N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
methyl 1-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]cyclopentane-1-carboxylate
CID 59127985
N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59128021
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
CID 142175363
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
(2S)-2-[(4-methoxyphenyl)sulfonylamino]pentanedioic acid;methyl (2S)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 159367250
CID 158548670
CID 158548670
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate (CID 59127949) is methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate?
The InChIKey is GXCAGVAYVJRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O4/c1-37(2,36(47)48-3)43-35(46)33(28-9-5-4-6-10-28)44-23-21-26(22-24-44)25-15-19-30(20-16-25)42-34(45)32-12-8-7-11-31(32)27-13-17-29(18-14-27)38(39,40)41/h4-20,26,33H,21-24H2,1-3H3,(H,42,45)(H,43,46).
What are the key properties of methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate?
methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate has a molecular weight of 657.73 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 59127949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).