(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate

C36H33F3N2O5 — CID 59127916

IUPAC(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
SMILESCOC(=O)COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H33F3N2O5/c1-45-32(42)23-46-35(44)33(27-7-3-2-4-8-27)41-21-19-25(20-22-41)24-13-17-29(18-14-24)40-34(43)31-10-6-5-9-30(31)26-11-15-28(16-12-26)36(37,38)39/h2-18,25,33H,19-23H2,1H3,(H,40,43)
InChIKeySHZQTWPMEABQAU-UHFFFAOYSA-N
MW630.66 g/mol
LogP7.26
Rot. Bonds9

About (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate

(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate (PubChem CID 59127916) has the molecular formula C36H33F3N2O5 and a molecular weight of 630.66 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
PubChem CID59127916
Molecular FormulaC36H33F3N2O5
Molecular Weight630.66 g/mol
Exact Mass630.23
IUPAC Name(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
SMILESCOC(=O)COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H33F3N2O5/c1-45-32(42)23-46-35(44)33(27-7-3-2-4-8-27)41-21-19-25(20-22-41)24-13-17-29(18-14-24)40-34(43)31-10-6-5-9-30(31)26-11-15-28(16-12-26)36(37,38)39/h2-18,25,33H,19-23H2,1H3,(H,40,43)
InChIKeySHZQTWPMEABQAU-UHFFFAOYSA-N
XLogP7.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
CID 142175363
methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate
CID 59127949
N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59128021
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
methyl 1-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]cyclopentane-1-carboxylate
CID 59127985
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
(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 (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate (CID 59127916) is (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate is COC(=O)COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate?
The InChIKey is SHZQTWPMEABQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O5/c1-45-32(42)23-46-35(44)33(27-7-3-2-4-8-27)41-21-19-25(20-22-41)24-13-17-29(18-14-24)40-34(43)31-10-6-5-9-30(31)26-11-15-28(16-12-26)36(37,38)39/h2-18,25,33H,19-23H2,1H3,(H,40,43).
What are the key properties of (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate?
(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate has a molecular weight of 630.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate is sourced from PubChem (CID 59127916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).