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

C29H29F3N4O3 — CID 44524433

IUPAC3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4O.C2HF3O2/c1-30-13-4-14-31(16-15-30)20-22-6-3-7-24(18-22)23-9-11-26(12-10-23)29-27(32)25-8-2-5-21(17-25)19-28;3-2(4,5)1(6)7/h2-3,5-12,17-18H,4,13-16,20H2,1H3,(H,29,32);(H,6,7)
InChIKeyKBJGKFWMLKTIHD-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.25
Rot. Bonds5

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

3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524433) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524433
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4O.C2HF3O2/c1-30-13-4-14-31(16-15-30)20-22-6-3-7-24(18-22)23-9-11-26(12-10-23)29-27(32)25-8-2-5-21(17-25)19-28;3-2(4,5)1(6)7/h2-3,5-12,17-18H,4,13-16,20H2,1H3,(H,29,32);(H,6,7)
InChIKeyKBJGKFWMLKTIHD-UHFFFAOYSA-N
XLogP5.25
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524433) is 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBJGKFWMLKTIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O.C2HF3O2/c1-30-13-4-14-31(16-15-30)20-22-6-3-7-24(18-22)23-9-11-26(12-10-23)29-27(32)25-8-2-5-21(17-25)19-28;3-2(4,5)1(6)7/h2-3,5-12,17-18H,4,13-16,20H2,1H3,(H,29,32);(H,6,7).
What are the key properties of 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).