methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate

C21H23F3N2O3 — CID 155654801

IUPACmethyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate
SMILESCC[C@H](C(=O)NCc1ccccc1)N(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-18(20(28)25-13-15-7-5-4-6-8-15)26(14-19(27)29-2)17-11-9-16(10-12-17)21(22,23)24/h4-12,18H,3,13-14H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyYPBZMELYZNAMKD-GOSISDBHSA-N
MW408.42 g/mol
LogP3.78
Rot. Bonds8

About methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate

methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate (PubChem CID 155654801) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate
PubChem CID155654801
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Namemethyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate
SMILESCC[C@H](C(=O)NCc1ccccc1)N(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-18(20(28)25-13-15-7-5-4-6-8-15)26(14-19(27)29-2)17-11-9-16(10-12-17)21(22,23)24/h4-12,18H,3,13-14H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyYPBZMELYZNAMKD-GOSISDBHSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate (CID 155654801) is methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate is CC[C@H](C(=O)NCc1ccccc1)N(CC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate?
The InChIKey is YPBZMELYZNAMKD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-3-18(20(28)25-13-15-7-5-4-6-8-15)26(14-19(27)29-2)17-11-9-16(10-12-17)21(22,23)24/h4-12,18H,3,13-14H2,1-2H3,(H,25,28)/t18-/m1/s1.
What are the key properties of methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate?
methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate has a molecular weight of 408.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 155654801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).