[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate

C20H17F3N2O4 — CID 55499911

IUPAC[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F
InChIInChI=1S/C20H17F3N2O4/c1-12-6-2-3-7-13(12)19(28)29-11-18(27)25-15-9-5-4-8-14(15)24-17(26)10-16(25)20(21,22)23/h2-9,16H,10-11H2,1H3,(H,24,26)
InChIKeyKPBHFTJMYLXKQO-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.46
Rot. Bonds3

About [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate

[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate (PubChem CID 55499911) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate
PubChem CID55499911
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F
InChIInChI=1S/C20H17F3N2O4/c1-12-6-2-3-7-13(12)19(28)29-11-18(27)25-15-9-5-4-8-14(15)24-17(26)10-16(25)20(21,22)23/h2-9,16H,10-11H2,1H3,(H,24,26)
InChIKeyKPBHFTJMYLXKQO-UHFFFAOYSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
CID 51967556
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
ethyl (5S)-4-oxo-2-[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]sulfanyl-1,3-thiazole-5-carboxylate
CID 98398409
5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24592973
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7560825
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate?
The IUPAC name of [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate (CID 55499911) is [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate?
The canonical SMILES for [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate?
The InChIKey is KPBHFTJMYLXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-12-6-2-3-7-13(12)19(28)29-11-18(27)25-15-9-5-4-8-14(15)24-17(26)10-16(25)20(21,22)23/h2-9,16H,10-11H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate?
[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate has a molecular weight of 406.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate is sourced from PubChem (CID 55499911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).