methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate

C32H21F10NO5 — CID 59459401

IUPACmethyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C32H21F10NO5/c1-46-28(45)19-10-8-18(9-11-19)17-29(21-4-2-6-23(15-21)47-31(37,38)39,22-5-3-7-24(16-22)48-32(40,41)42)43-27(44)20-12-13-26(33)25(14-20)30(34,35)36/h2-16H,17H2,1H3,(H,43,44)
InChIKeyBJBPZHYFSAKBNJ-UHFFFAOYSA-N
MW689.50 g/mol
LogP8.34
Rot. Bonds9

About methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate

methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate (PubChem CID 59459401) has the molecular formula C32H21F10NO5 and a molecular weight of 689.50 g/mol. Its IUPAC name is methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate
PubChem CID59459401
Molecular FormulaC32H21F10NO5
Molecular Weight689.50 g/mol
Exact Mass689.13
IUPAC Namemethyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C32H21F10NO5/c1-46-28(45)19-10-8-18(9-11-19)17-29(21-4-2-6-23(15-21)47-31(37,38)39,22-5-3-7-24(16-22)48-32(40,41)42)43-27(44)20-12-13-26(33)25(14-20)30(34,35)36/h2-16H,17H2,1H3,(H,43,44)
InChIKeyBJBPZHYFSAKBNJ-UHFFFAOYSA-N
XLogP8.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.50
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid
CID 59458722
N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 173497704
2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane
CID 160562633
N-[(1R)-2-(4-carbamoylphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59541190
methyl N-fluoro-N-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate
CID 87152065
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186
N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59459208
4-fluoro-N-[1-(2-fluoro-4-propan-2-yloxyphenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 87475766
fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid
CID 87152031
4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 89296713
4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 74065243
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 59458504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate (CID 59459401) is methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate is COC(=O)c1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate?
The InChIKey is BJBPZHYFSAKBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F10NO5/c1-46-28(45)19-10-8-18(9-11-19)17-29(21-4-2-6-23(15-21)47-31(37,38)39,22-5-3-7-24(16-22)48-32(40,41)42)43-27(44)20-12-13-26(33)25(14-20)30(34,35)36/h2-16H,17H2,1H3,(H,43,44).
What are the key properties of methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate?
methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate has a molecular weight of 689.50 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate is sourced from PubChem (CID 59459401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).