N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid

C24H27ClF3N3O4 — CID 53464067

IUPACN-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(C(=O)NC2CCCCN(Cc3cccc(Cl)c3)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN3O2.C2HF3O2/c1-25(2)19-11-9-17(10-12-19)21(27)24-20-8-3-4-13-26(22(20)28)15-16-6-5-7-18(23)14-16;3-2(4,5)1(6)7/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H,24,27);(H,6,7)
InChIKeySOHLMLZYOJFYAC-UHFFFAOYSA-N
MW513.94 g/mol
LogP4.35
Rot. Bonds5

About N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid

N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 53464067) has the molecular formula C24H27ClF3N3O4 and a molecular weight of 513.94 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid
PubChem CID53464067
Molecular FormulaC24H27ClF3N3O4
Molecular Weight513.94 g/mol
Exact Mass513.16
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(C(=O)NC2CCCCN(Cc3cccc(Cl)c3)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN3O2.C2HF3O2/c1-25(2)19-11-9-17(10-12-19)21(27)24-20-8-3-4-13-26(22(20)28)15-16-6-5-7-18(23)14-16;3-2(4,5)1(6)7/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H,24,27);(H,6,7)
InChIKeySOHLMLZYOJFYAC-UHFFFAOYSA-N
XLogP4.35
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.94
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid (CID 53464067) is N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(C(=O)NC2CCCCN(Cc3cccc(Cl)c3)C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SOHLMLZYOJFYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2.C2HF3O2/c1-25(2)19-11-9-17(10-12-19)21(27)24-20-8-3-4-13-26(22(20)28)15-16-6-5-7-18(23)14-16;3-2(4,5)1(6)7/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H,24,27);(H,6,7).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid?
N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.94 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53464067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).