ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate

C66H75F8N3O5 — CID 158322412

IUPACethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate
SMILESCCOC(=O)CCCCCCc1cccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)c1.CCOC(=O)CCCCCCc1cccc(C(N)(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C36H42F4N2O3.C30H33F4NO2/c1-2-45-33(43)20-9-4-3-6-13-26-16-12-17-28(21-26)35(25-27-14-7-5-8-15-27,42-34(44)41-32-18-10-11-19-32)29-22-30(36(38,39)40)24-31(37)23-29;1-2-37-28(36)16-9-4-3-6-11-22-14-10-15-24(17-22)29(35,21-23-12-7-5-8-13-23)25-18-26(30(32,33)34)20-27(31)19-25/h5,7-8,12,14-17,21-24,32H,2-4,6,9-11,13,18-20,25H2,1H3,(H2,41,42,44);5,7-8,10,12-15,17-20H,2-4,6,9,11,16,21,35H2,1H3
InChIKeyGOZXBXGLICELEO-UHFFFAOYSA-N
MW1142.33 g/mol
LogP15.97
Rot. Bonds26

About ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate

ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate (PubChem CID 158322412) has the molecular formula C66H75F8N3O5 and a molecular weight of 1142.33 g/mol. Its IUPAC name is ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate
PubChem CID158322412
Molecular FormulaC66H75F8N3O5
Molecular Weight1142.33 g/mol
Exact Mass1141.56
IUPAC Nameethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate
SMILESCCOC(=O)CCCCCCc1cccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)c1.CCOC(=O)CCCCCCc1cccc(C(N)(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C36H42F4N2O3.C30H33F4NO2/c1-2-45-33(43)20-9-4-3-6-13-26-16-12-17-28(21-26)35(25-27-14-7-5-8-15-27,42-34(44)41-32-18-10-11-19-32)29-22-30(36(38,39)40)24-31(37)23-29;1-2-37-28(36)16-9-4-3-6-11-22-14-10-15-24(17-22)29(35,21-23-12-7-5-8-13-23)25-18-26(30(32,33)34)20-27(31)19-25/h5,7-8,12,14-17,21-24,32H,2-4,6,9-11,13,18-20,25H2,1H3,(H2,41,42,44);5,7-8,10,12-15,17-20H,2-4,6,9,11,16,21,35H2,1H3
InChIKeyGOZXBXGLICELEO-UHFFFAOYSA-N
XLogP15.97
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.33
LogP ≤ 515.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate with MolForge

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Related Compounds

6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
CID 59459040
ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
CID 59459466
1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane
CID 160569703
1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 66791218
ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate
CID 59459039
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 59459180
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
CID 59458354
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58920647
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
CID 58920940
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 71195258
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921512

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate?
The IUPAC name of ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate (CID 158322412) is ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate.
What is the SMILES notation for ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate?
The canonical SMILES for ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate is CCOC(=O)CCCCCCc1cccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)c1.CCOC(=O)CCCCCCc1cccc(C(N)(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate?
The InChIKey is GOZXBXGLICELEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4N2O3.C30H33F4NO2/c1-2-45-33(43)20-9-4-3-6-13-26-16-12-17-28(21-26)35(25-27-14-7-5-8-15-27,42-34(44)41-32-18-10-11-19-32)29-22-30(36(38,39)40)24-31(37)23-29;1-2-37-28(36)16-9-4-3-6-11-22-14-10-15-24(17-22)29(35,21-23-12-7-5-8-13-23)25-18-26(30(32,33)34)20-27(31)19-25/h5,7-8,12,14-17,21-24,32H,2-4,6,9-11,13,18-20,25H2,1H3,(H2,41,42,44);5,7-8,10,12-15,17-20H,2-4,6,9,11,16,21,35H2,1H3.
What are the key properties of ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate?
ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate has a molecular weight of 1142.33 g/mol, XLogP of 15.97, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate is sourced from PubChem (CID 158322412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).