ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate

C32H33F7N2O3 — CID 59459466

IUPACethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
SMILESCCOC(=O)CCCCCc1cccc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H33F7N2O3/c1-2-44-28(42)15-8-4-5-10-22-13-9-14-24(16-22)30(20-23-11-6-3-7-12-23,41-29(43)40-21-31(34,35)36)25-17-26(32(37,38)39)19-27(33)18-25/h3,6-7,9,11-14,16-19H,2,4-5,8,10,15,20-21H2,1H3,(H2,40,41,43)/t30-/m1/s1
InChIKeyBMOJXWBNUVEIGT-SSEXGKCCSA-N
MW626.61 g/mol
LogP7.86
Rot. Bonds13

About ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate

ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate (PubChem CID 59459466) has the molecular formula C32H33F7N2O3 and a molecular weight of 626.61 g/mol. Its IUPAC name is ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
PubChem CID59459466
Molecular FormulaC32H33F7N2O3
Molecular Weight626.61 g/mol
Exact Mass626.24
IUPAC Nameethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
SMILESCCOC(=O)CCCCCc1cccc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H33F7N2O3/c1-2-44-28(42)15-8-4-5-10-22-13-9-14-24(16-22)30(20-23-11-6-3-7-12-23,41-29(43)40-21-31(34,35)36)25-17-26(32(37,38)39)19-27(33)18-25/h3,6-7,9,11-14,16-19H,2,4-5,8,10,15,20-21H2,1H3,(H2,40,41,43)/t30-/m1/s1
InChIKeyBMOJXWBNUVEIGT-SSEXGKCCSA-N
XLogP7.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
CID 59459040
ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]butanoate
CID 59459505
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-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 23582736
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 59458957
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate?
The IUPAC name of ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate (CID 59459466) is ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate.
What is the SMILES notation for ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate?
The canonical SMILES for ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate is CCOC(=O)CCCCCc1cccc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate?
The InChIKey is BMOJXWBNUVEIGT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H33F7N2O3/c1-2-44-28(42)15-8-4-5-10-22-13-9-14-24(16-22)30(20-23-11-6-3-7-12-23,41-29(43)40-21-31(34,35)36)25-17-26(32(37,38)39)19-27(33)18-25/h3,6-7,9,11-14,16-19H,2,4-5,8,10,15,20-21H2,1H3,(H2,40,41,43)/t30-/m1/s1.
What are the key properties of ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate?
ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate has a molecular weight of 626.61 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate is sourced from PubChem (CID 59459466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).