5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H13Cl2F3N2O3 — CID 24592973

IUPAC5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)COc2cc(Cl)ccc2Cl)c2ccccc2N1
InChIInChI=1S/C18H13Cl2F3N2O3/c19-10-5-6-11(20)14(7-10)28-9-17(27)25-13-4-2-1-3-12(13)24-16(26)8-15(25)18(21,22)23/h1-7,15H,8-9H2,(H,24,26)
InChIKeyQHHCJEGCTNDILF-UHFFFAOYSA-N
MW433.21 g/mol
LogP4.68
Rot. Bonds3

About 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 24592973) has the molecular formula C18H13Cl2F3N2O3 and a molecular weight of 433.21 g/mol. Its IUPAC name is 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID24592973
Molecular FormulaC18H13Cl2F3N2O3
Molecular Weight433.21 g/mol
Exact Mass432.03
IUPAC Name5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)COc2cc(Cl)ccc2Cl)c2ccccc2N1
InChIInChI=1S/C18H13Cl2F3N2O3/c19-10-5-6-11(20)14(7-10)28-9-17(27)25-13-4-2-1-3-12(13)24-16(26)8-15(25)18(21,22)23/h1-7,15H,8-9H2,(H,24,26)
InChIKeyQHHCJEGCTNDILF-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one 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 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 24592973) is 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CC(C(F)(F)F)N(C(=O)COc2cc(Cl)ccc2Cl)c2ccccc2N1.
What is the InChIKey of 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is QHHCJEGCTNDILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3/c19-10-5-6-11(20)14(7-10)28-9-17(27)25-13-4-2-1-3-12(13)24-16(26)8-15(25)18(21,22)23/h1-7,15H,8-9H2,(H,24,26).
What are the key properties of 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 433.21 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 24592973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).