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

C28H35ClF3N3O3 — CID 44530004

IUPACN-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]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/C26H34ClN3O.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/h7-14,21H,1-6,15-20H2,(H,28,31);(H,6,7)
InChIKeyNFWUUEXQDHQXIC-UHFFFAOYSA-N
MW554.05 g/mol
LogP6.31
Rot. Bonds6

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

N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530004) has the molecular formula C28H35ClF3N3O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530004
Molecular FormulaC28H35ClF3N3O3
Molecular Weight554.05 g/mol
Exact Mass553.23
IUPAC NameN-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]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/C26H34ClN3O.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/h7-14,21H,1-6,15-20H2,(H,28,31);(H,6,7)
InChIKeyNFWUUEXQDHQXIC-UHFFFAOYSA-N
XLogP6.31
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-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)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530004) is N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]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 N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NFWUUEXQDHQXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O.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/h7-14,21H,1-6,15-20H2,(H,28,31);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.05 g/mol, XLogP of 6.31, 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-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).