tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate

C27H25F4NO4 — CID 59029336

IUPACtert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1C(F)(F)F)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H25F4NO4/c1-26(2,3)36-23(33)16-32(25(34)24-21(27(29,30)31)13-8-14-22(24)28)19-11-7-12-20(15-19)35-17-18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3
InChIKeySGHQTYWHOVLYFD-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.41
Rot. Bonds7

About tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate

tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate (PubChem CID 59029336) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate
PubChem CID59029336
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Nametert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1C(F)(F)F)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H25F4NO4/c1-26(2,3)36-23(33)16-32(25(34)24-21(27(29,30)31)13-8-14-22(24)28)19-11-7-12-20(15-19)35-17-18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3
InChIKeySGHQTYWHOVLYFD-UHFFFAOYSA-N
XLogP6.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate?
The IUPAC name of tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate (CID 59029336) is tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate.
What is the SMILES notation for tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate?
The canonical SMILES for tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1C(F)(F)F)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate?
The InChIKey is SGHQTYWHOVLYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-26(2,3)36-23(33)16-32(25(34)24-21(27(29,30)31)13-8-14-22(24)28)19-11-7-12-20(15-19)35-17-18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate?
tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate has a molecular weight of 503.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-[2-fluoro-6-(trifluoromethyl)benzoyl]-3-phenylmethoxyanilino)acetate is sourced from PubChem (CID 59029336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).