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

C21H21ClF3N3O2 — CID 47019054

IUPAC5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC(NCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF3N3O2/c1-2-15(13-7-9-14(22)10-8-13)26-12-20(30)28-17-6-4-3-5-16(17)27-19(29)11-18(28)21(23,24)25/h3-10,15,18,26H,2,11-12H2,1H3,(H,27,29)
InChIKeyHHAAPZXEMHYNTG-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.69
Rot. Bonds5

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

5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 47019054) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID47019054
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC(NCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF3N3O2/c1-2-15(13-7-9-14(22)10-8-13)26-12-20(30)28-17-6-4-3-5-16(17)27-19(29)11-18(28)21(23,24)25/h3-10,15,18,26H,2,11-12H2,1H3,(H,27,29)
InChIKeyHHAAPZXEMHYNTG-UHFFFAOYSA-N
XLogP4.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[2-[1-(4-chlorophenyl)propylamino]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-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 47019054) is 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCC(NCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is HHAAPZXEMHYNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-2-15(13-7-9-14(22)10-8-13)26-12-20(30)28-17-6-4-3-5-16(17)27-19(29)11-18(28)21(23,24)25/h3-10,15,18,26H,2,11-12H2,1H3,(H,27,29).
What are the key properties of 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 439.87 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 47019054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).