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

C28H29ClF3N3O3 — CID 44530006

IUPAC4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O.C2HF3O2/c27-24-11-13-25(14-12-24)28-26(31)23-9-7-22(8-10-23)20-30-16-4-15-29(17-18-30)19-21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-14H,4,15-20H2,(H,28,31);(H,6,7)
InChIKeySTCIBALHGVVBRY-UHFFFAOYSA-N
MW548.01 g/mol
LogP5.93
Rot. Bonds6

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

4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530006) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530006
Molecular FormulaC28H29ClF3N3O3
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC Name4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O.C2HF3O2/c27-24-11-13-25(14-12-24)28-26(31)23-9-7-22(8-10-23)20-30-16-4-15-29(17-18-30)19-21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-14H,4,15-20H2,(H,28,31);(H,6,7)
InChIKeySTCIBALHGVVBRY-UHFFFAOYSA-N
XLogP5.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44530006) is 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is STCIBALHGVVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O.C2HF3O2/c27-24-11-13-25(14-12-24)28-26(31)23-9-7-22(8-10-23)20-30-16-4-15-29(17-18-30)19-21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-14H,4,15-20H2,(H,28,31);(H,6,7).
What are the key properties of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid?
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.01 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).