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

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Related Compounds

methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
2-(N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]anilino)acetic acid
CID 25220023
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133187340
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
N-benzyl-2-methylpropanamide;methane
CID 160760567
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787

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).