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

C26H32F5N3O3 — CID 44529986

IUPACN-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCCN(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31F2N3O.C2HF3O2/c1-18(2)10-13-28-11-3-12-29(15-14-28)17-19-4-6-20(7-5-19)24(30)27-21-8-9-22(25)23(26)16-21;3-2(4,5)1(6)7/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyYZKAAHRJAHJODZ-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.40
Rot. Bonds7

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

N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529986) has the molecular formula C26H32F5N3O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529986
Molecular FormulaC26H32F5N3O3
Molecular Weight529.55 g/mol
Exact Mass529.24
IUPAC NameN-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCCN(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31F2N3O.C2HF3O2/c1-18(2)10-13-28-11-3-12-29(15-14-28)17-19-4-6-20(7-5-19)24(30)27-21-8-9-22(25)23(26)16-21;3-2(4,5)1(6)7/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyYZKAAHRJAHJODZ-UHFFFAOYSA-N
XLogP5.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44530050
N-(3,4-difluorophenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283469
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44529986) is N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCCN(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YZKAAHRJAHJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O.C2HF3O2/c1-18(2)10-13-28-11-3-12-29(15-14-28)17-19-4-6-20(7-5-19)24(30)27-21-8-9-22(25)23(26)16-21;3-2(4,5)1(6)7/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,27,30);(H,6,7).
What are the key properties of N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).