2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate

C39H43FN2O4 — CID 142175363

IUPAC2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
SMILESCCC(C)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)OCCOC)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C39H43FN2O4/c1-4-39(2,40)32-18-14-30(15-19-32)34-12-8-9-13-35(34)37(43)41-33-20-16-28(17-21-33)29-22-24-42(25-23-29)36(31-10-6-5-7-11-31)38(44)46-27-26-45-3/h5-21,29,36H,4,22-27H2,1-3H3,(H,41,43)
InChIKeyKOAQHRUMFSCAES-UHFFFAOYSA-N
MW622.78 g/mol
LogP8.31
Rot. Bonds12

About 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate

2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate (PubChem CID 142175363) has the molecular formula C39H43FN2O4 and a molecular weight of 622.78 g/mol. Its IUPAC name is 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
PubChem CID142175363
Molecular FormulaC39H43FN2O4
Molecular Weight622.78 g/mol
Exact Mass622.32
IUPAC Name2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
SMILESCCC(C)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)OCCOC)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C39H43FN2O4/c1-4-39(2,40)32-18-14-30(15-19-32)34-12-8-9-13-35(34)37(43)41-33-20-16-28(17-21-33)29-22-24-42(25-23-29)36(31-10-6-5-7-11-31)38(44)46-27-26-45-3/h5-21,29,36H,4,22-27H2,1-3H3,(H,41,43)
InChIKeyKOAQHRUMFSCAES-UHFFFAOYSA-N
XLogP8.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
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
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
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-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
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
(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-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate?
The IUPAC name of 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate (CID 142175363) is 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate.
What is the SMILES notation for 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate?
The canonical SMILES for 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate is CCC(C)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)OCCOC)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate?
The InChIKey is KOAQHRUMFSCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN2O4/c1-4-39(2,40)32-18-14-30(15-19-32)34-12-8-9-13-35(34)37(43)41-33-20-16-28(17-21-33)29-22-24-42(25-23-29)36(31-10-6-5-7-11-31)38(44)46-27-26-45-3/h5-21,29,36H,4,22-27H2,1-3H3,(H,41,43).
What are the key properties of 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate?
2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate has a molecular weight of 622.78 g/mol, XLogP of 8.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 142175363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).