N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C33H37F3N4O3 — CID 44530064

IUPACN-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N4O.C2HF3O2/c1-31(2,3)28-12-14-29(15-13-28)33-30(36)27-10-8-24(9-11-27)22-34-16-5-17-35(19-18-34)23-26-7-4-6-25(20-26)21-32;3-2(4,5)1(6)7/h4,6-15,20H,5,16-19,22-23H2,1-3H3,(H,33,36);(H,6,7)
InChIKeyRHTMEOOUKMOBDT-UHFFFAOYSA-N
MW594.68 g/mol
LogP6.45
Rot. Bonds6

About N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530064) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530064
Molecular FormulaC33H37F3N4O3
Molecular Weight594.68 g/mol
Exact Mass594.28
IUPAC NameN-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N4O.C2HF3O2/c1-31(2,3)28-12-14-29(15-13-28)33-30(36)27-10-8-24(9-11-27)22-34-16-5-17-35(19-18-34)23-26-7-4-6-25(20-26)21-32;3-2(4,5)1(6)7/h4,6-15,20H,5,16-19,22-23H2,1-3H3,(H,33,36);(H,6,7)
InChIKeyRHTMEOOUKMOBDT-UHFFFAOYSA-N
XLogP6.45
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 45481497
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44530050

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530064) is N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RHTMEOOUKMOBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O.C2HF3O2/c1-31(2,3)28-12-14-29(15-13-28)33-30(36)27-10-8-24(9-11-27)22-34-16-5-17-35(19-18-34)23-26-7-4-6-25(20-26)21-32;3-2(4,5)1(6)7/h4,6-15,20H,5,16-19,22-23H2,1-3H3,(H,33,36);(H,6,7).
What are the key properties of N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.68 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).