4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

C30H26ClF3N4O4 — CID 22632603

IUPAC4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1)N1CC=CC1
InChIInChI=1S/C28H25ClN4O2.C2HF3O2/c29-24-13-11-22(12-14-24)28(35)32-18-23-5-1-2-6-25(23)33(26(34)19-32)17-20-7-9-21(10-8-20)27(30)31-15-3-4-16-31;3-2(4,5)1(6)7/h1-14,30H,15-19H2;(H,6,7)/b30-27-;
InChIKeyCIDCHCMRWIZVSK-NHUYCKTKSA-N
MW599.01 g/mol
LogP5.36
Rot. Bonds4

About 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22632603) has the molecular formula C30H26ClF3N4O4 and a molecular weight of 599.01 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
PubChem CID22632603
Molecular FormulaC30H26ClF3N4O4
Molecular Weight599.01 g/mol
Exact Mass598.16
IUPAC Name4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1)N1CC=CC1
InChIInChI=1S/C28H25ClN4O2.C2HF3O2/c29-24-13-11-22(12-14-24)28(35)32-18-23-5-1-2-6-25(23)33(26(34)19-32)17-20-7-9-21(10-8-20)27(30)31-15-3-4-16-31;3-2(4,5)1(6)7/h1-14,30H,15-19H2;(H,6,7)/b30-27-;
InChIKeyCIDCHCMRWIZVSK-NHUYCKTKSA-N
XLogP5.36
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid 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 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (CID 22632603) is 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1)N1CC=CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CIDCHCMRWIZVSK-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H25ClN4O2.C2HF3O2/c29-24-13-11-22(12-14-24)28(35)32-18-23-5-1-2-6-25(23)33(26(34)19-32)17-20-7-9-21(10-8-20)27(30)31-15-3-4-16-31;3-2(4,5)1(6)7/h1-14,30H,15-19H2;(H,6,7)/b30-27-;.
What are the key properties of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 599.01 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22632603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).