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

C27H35ClF3N3O3 — CID 44530108

IUPACN-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34ClN3O.C2HF3O2/c1-20(2)12-15-28-13-3-14-29(17-16-28)19-22-4-8-23(9-5-22)25(30)27-18-21-6-10-24(26)11-7-21;3-2(4,5)1(6)7/h4-11,20H,3,12-19H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyODJGKRSEXVFBMU-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.46
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530108) has the molecular formula C27H35ClF3N3O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530108
Molecular FormulaC27H35ClF3N3O3
Molecular Weight542.04 g/mol
Exact Mass541.23
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34ClN3O.C2HF3O2/c1-20(2)12-15-28-13-3-14-29(17-16-28)19-22-4-8-23(9-5-22)25(30)27-18-21-6-10-24(26)11-7-21;3-2(4,5)1(6)7/h4-11,20H,3,12-19H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyODJGKRSEXVFBMU-UHFFFAOYSA-N
XLogP5.46
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530108) is N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODJGKRSEXVFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O.C2HF3O2/c1-20(2)12-15-28-13-3-14-29(17-16-28)19-22-4-8-23(9-5-22)25(30)27-18-21-6-10-24(26)11-7-21;3-2(4,5)1(6)7/h4-11,20H,3,12-19H2,1-2H3,(H,27,30);(H,6,7).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.04 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).