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

C28H28Cl2F3N3O3 — CID 44530014

IUPACN-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27Cl2N3O.C2HF3O2/c27-23-9-11-25(12-10-23)29-26(32)22-7-5-20(6-8-22)18-30-13-2-14-31(16-15-30)19-21-3-1-4-24(28)17-21;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,18-19H2,(H,29,32);(H,6,7)
InChIKeyCHSHJNWAARGTTH-UHFFFAOYSA-N
MW582.45 g/mol
LogP6.59
Rot. Bonds6

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

N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530014) has the molecular formula C28H28Cl2F3N3O3 and a molecular weight of 582.45 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530014
Molecular FormulaC28H28Cl2F3N3O3
Molecular Weight582.45 g/mol
Exact Mass581.15
IUPAC NameN-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27Cl2N3O.C2HF3O2/c27-23-9-11-25(12-10-23)29-26(32)22-7-5-20(6-8-22)18-30-13-2-14-31(16-15-30)19-21-3-1-4-24(28)17-21;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,18-19H2,(H,29,32);(H,6,7)
InChIKeyCHSHJNWAARGTTH-UHFFFAOYSA-N
XLogP6.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530014) is N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHSHJNWAARGTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O.C2HF3O2/c27-23-9-11-25(12-10-23)29-26(32)22-7-5-20(6-8-22)18-30-13-2-14-31(16-15-30)19-21-3-1-4-24(28)17-21;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,18-19H2,(H,29,32);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.45 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).