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

C32H35F3N4O3 — CID 44529432

IUPAC3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34N4O.C2HF3O2/c1-2-6-24-11-13-29(14-12-24)32-30(35)28-10-4-9-27(20-28)23-34-16-5-15-33(17-18-34)22-26-8-3-7-25(19-26)21-31;3-2(4,5)1(6)7/h3-4,7-14,19-20H,2,5-6,15-18,22-23H2,1H3,(H,32,35);(H,6,7)
InChIKeyBBGPEKKAYOKFQJ-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.10
Rot. Bonds8

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

3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529432) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529432
Molecular FormulaC32H35F3N4O3
Molecular Weight580.65 g/mol
Exact Mass580.27
IUPAC Name3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34N4O.C2HF3O2/c1-2-6-24-11-13-29(14-12-24)32-30(35)28-10-4-9-27(20-28)23-34-16-5-15-33(17-18-34)22-26-8-3-7-25(19-26)21-31;3-2(4,5)1(6)7/h3-4,7-14,19-20H,2,5-6,15-18,22-23H2,1H3,(H,32,35);(H,6,7)
InChIKeyBBGPEKKAYOKFQJ-UHFFFAOYSA-N
XLogP6.10
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44529432) is 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid is CCCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBGPEKKAYOKFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O.C2HF3O2/c1-2-6-24-11-13-29(14-12-24)32-30(35)28-10-4-9-27(20-28)23-34-16-5-15-33(17-18-34)22-26-8-3-7-25(19-26)21-31;3-2(4,5)1(6)7/h3-4,7-14,19-20H,2,5-6,15-18,22-23H2,1H3,(H,32,35);(H,6,7).
What are the key properties of 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.65 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).