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

C29H32F3N3O4 — CID 44529407

IUPAC3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-21-9-11-25(12-10-21)28-27(32)24-7-2-5-22(17-24)19-29-13-4-14-30(16-15-29)20-23-6-3-8-26(31)18-23;3-2(4,5)1(6)7/h2-3,5-12,17-18,31H,4,13-16,19-20H2,1H3,(H,28,32);(H,6,7)
InChIKeyMLHXJMNGJFCMTJ-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.29
Rot. Bonds6

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

3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529407) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529407
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-21-9-11-25(12-10-21)28-27(32)24-7-2-5-22(17-24)19-29-13-4-14-30(16-15-29)20-23-6-3-8-26(31)18-23;3-2(4,5)1(6)7/h2-3,5-12,17-18,31H,4,13-16,19-20H2,1H3,(H,28,32);(H,6,7)
InChIKeyMLHXJMNGJFCMTJ-UHFFFAOYSA-N
XLogP5.29
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44536868
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44529407) is 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MLHXJMNGJFCMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C2HF3O2/c1-21-9-11-25(12-10-21)28-27(32)24-7-2-5-22(17-24)19-29-13-4-14-30(16-15-29)20-23-6-3-8-26(31)18-23;3-2(4,5)1(6)7/h2-3,5-12,17-18,31H,4,13-16,19-20H2,1H3,(H,28,32);(H,6,7).
What are the key properties of 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid?
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).