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

C29H40F3N3O3 — CID 44530104

IUPACN-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(CC)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H39N3O.C2HF3O2/c1-3-5-6-7-17-29-18-8-19-30(21-20-29)22-24-9-13-25(14-10-24)27(31)28-26-15-11-23(4-2)12-16-26;3-2(4,5)1(6)7/h9-16H,3-8,17-22H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyFPXFCAZXJGFZAF-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.22
Rot. Bonds10

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

N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530104) has the molecular formula C29H40F3N3O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530104
Molecular FormulaC29H40F3N3O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC NameN-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(CC)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H39N3O.C2HF3O2/c1-3-5-6-7-17-29-18-8-19-30(21-20-29)22-24-9-13-25(14-10-24)27(31)28-26-15-11-23(4-2)12-16-26;3-2(4,5)1(6)7/h9-16H,3-8,17-22H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyFPXFCAZXJGFZAF-UHFFFAOYSA-N
XLogP6.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.22
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-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530104) is N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is CCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(CC)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FPXFCAZXJGFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O.C2HF3O2/c1-3-5-6-7-17-29-18-8-19-30(21-20-29)22-24-9-13-25(14-10-24)27(31)28-26-15-11-23(4-2)12-16-26;3-2(4,5)1(6)7/h9-16H,3-8,17-22H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.65 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).