methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

C21H18F3N3O4 — CID 46297483

IUPACmethyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2N1
InChIInChI=1S/C21H18F3N3O4/c1-31-20(30)11-15-10-19(29)27(17-8-3-2-7-16(17)25-15)12-18(28)26-14-6-4-5-13(9-14)21(22,23)24/h2-10,25H,11-12H2,1H3,(H,26,28)
InChIKeyNZEXSOVABKPZRN-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 46297483) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID46297483
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Namemethyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2N1
InChIInChI=1S/C21H18F3N3O4/c1-31-20(30)11-15-10-19(29)27(17-8-3-2-7-16(17)25-15)12-18(28)26-14-6-4-5-13(9-14)21(22,23)24/h2-10,25H,11-12H2,1H3,(H,26,28)
InChIKeyNZEXSOVABKPZRN-UHFFFAOYSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[2-(3-bromoanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770560
methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770471
methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53060977
ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060843
methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060941
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
3-[[2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2411299
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112779001
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2701790
2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632893
2-[(2R)-1-(4-fluorobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34310983
2-[3-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46809668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (CID 46297483) is methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is COC(=O)CC1=CC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2N1.
What is the InChIKey of methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is NZEXSOVABKPZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-31-20(30)11-15-10-19(29)27(17-8-3-2-7-16(17)25-15)12-18(28)26-14-6-4-5-13(9-14)21(22,23)24/h2-10,25H,11-12H2,1H3,(H,26,28).
What are the key properties of methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 433.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 46297483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).