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

C28H28ClF4N3O3 — CID 44530020

IUPACN-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27ClFN3O.C2HF3O2/c27-23-8-12-25(13-9-23)29-26(32)22-6-2-20(3-7-22)18-30-14-1-15-31(17-16-30)19-21-4-10-24(28)11-5-21;3-2(4,5)1(6)7/h2-13H,1,14-19H2,(H,29,32);(H,6,7)
InChIKeyVMTZWIJYIKXAGG-UHFFFAOYSA-N
MW566.00 g/mol
LogP6.07
Rot. Bonds6

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

N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530020) has the molecular formula C28H28ClF4N3O3 and a molecular weight of 566.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530020
Molecular FormulaC28H28ClF4N3O3
Molecular Weight566.00 g/mol
Exact Mass565.18
IUPAC NameN-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27ClFN3O.C2HF3O2/c27-23-8-12-25(13-9-23)29-26(32)22-6-2-20(3-7-22)18-30-14-1-15-31(17-16-30)19-21-4-10-24(28)11-5-21;3-2(4,5)1(6)7/h2-13H,1,14-19H2,(H,29,32);(H,6,7)
InChIKeyVMTZWIJYIKXAGG-UHFFFAOYSA-N
XLogP6.07
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 56.07
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-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530020) is N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMTZWIJYIKXAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O.C2HF3O2/c27-23-8-12-25(13-9-23)29-26(32)22-6-2-20(3-7-22)18-30-14-1-15-31(17-16-30)19-21-4-10-24(28)11-5-21;3-2(4,5)1(6)7/h2-13H,1,14-19H2,(H,29,32);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.00 g/mol, XLogP of 6.07, 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-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).