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

C27H35ClF3N3O3 — CID 44530036

IUPACN-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34ClN3O.C2HF3O2/c1-2-3-4-5-15-28-16-6-17-29(19-18-28)20-21-7-9-22(10-8-21)25(30)27-24-13-11-23(26)12-14-24;3-2(4,5)1(6)7/h7-14H,2-6,15-20H2,1H3,(H,27,30);(H,6,7)
InChIKeyKFSGCJHGLDCCQF-UHFFFAOYSA-N
MW542.04 g/mol
LogP6.31
Rot. Bonds9

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

N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530036) has the molecular formula C27H35ClF3N3O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530036
Molecular FormulaC27H35ClF3N3O3
Molecular Weight542.04 g/mol
Exact Mass541.23
IUPAC NameN-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34ClN3O.C2HF3O2/c1-2-3-4-5-15-28-16-6-17-29(19-18-28)20-21-7-9-22(10-8-21)25(30)27-24-13-11-23(26)12-14-24;3-2(4,5)1(6)7/h7-14H,2-6,15-20H2,1H3,(H,27,30);(H,6,7)
InChIKeyKFSGCJHGLDCCQF-UHFFFAOYSA-N
XLogP6.31
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530036) is N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is CCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KFSGCJHGLDCCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O.C2HF3O2/c1-2-3-4-5-15-28-16-6-17-29(19-18-28)20-21-7-9-22(10-8-21)25(30)27-24-13-11-23(26)12-14-24;3-2(4,5)1(6)7/h7-14H,2-6,15-20H2,1H3,(H,27,30);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.04 g/mol, XLogP of 6.31, 9 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-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).