[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C18H13F6NO3 — CID 35661532

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1ccc(C(F)(F)F)cc1)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)13-6-4-12(5-7-13)16(27)25-9-15(26)28-10-11-2-1-3-14(8-11)18(22,23)24/h1-8H,9-10H2,(H,25,27)
InChIKeyPXCDRWOYUBLEGW-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.20
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 35661532) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID35661532
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1ccc(C(F)(F)F)cc1)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)13-6-4-12(5-7-13)16(27)25-9-15(26)28-10-11-2-1-3-14(8-11)18(22,23)24/h1-8H,9-10H2,(H,25,27)
InChIKeyPXCDRWOYUBLEGW-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970121
(4-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 16578596
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
(3-fluorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2221739
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
benzyl 2-benzamidoacetate;ethane
CID 142836612
2-(3-methylphenoxy)ethyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880382
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide
CID 17436374
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 35661532) is [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is PXCDRWOYUBLEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO3/c19-17(20,21)13-6-4-12(5-7-13)16(27)25-9-15(26)28-10-11-2-1-3-14(8-11)18(22,23)24/h1-8H,9-10H2,(H,25,27).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 405.29 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 35661532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).