methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C21H21F4NO4 — CID 146370807

IUPACmethyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C21H21F4NO4/c1-20(2,3)30-19(28)26-11-12-7-13(9-14(8-12)18(27)29-4)16-6-5-15(22)10-17(16)21(23,24)25/h5-10H,11H2,1-4H3,(H,26,28)
InChIKeyLOKSFZVWUXDVOG-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.32
Rot. Bonds4

About methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 146370807) has the molecular formula C21H21F4NO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID146370807
Molecular FormulaC21H21F4NO4
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Namemethyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C21H21F4NO4/c1-20(2,3)30-19(28)26-11-12-7-13(9-14(8-12)18(27)29-4)16-6-5-15(22)10-17(16)21(23,24)25/h5-10H,11H2,1-4H3,(H,26,28)
InChIKeyLOKSFZVWUXDVOG-UHFFFAOYSA-N
XLogP5.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
CID 176950588
CID 176950588
methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
CID 138491589
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
CID 146456550
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 146370807) is methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is LOKSFZVWUXDVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO4/c1-20(2,3)30-19(28)26-11-12-7-13(9-14(8-12)18(27)29-4)16-6-5-15(22)10-17(16)21(23,24)25/h5-10H,11H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 427.39 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 146370807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).