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

C26H33ClF3N3O3 — CID 44530030

IUPACN-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32ClN3O.C2HF3O2/c1-19(2)12-15-27-13-3-14-28(17-16-27)18-20-4-6-21(7-5-20)24(29)26-23-10-8-22(25)9-11-23;3-2(4,5)1(6)7/h4-11,19H,3,12-18H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyCDWNDKXNYBBQGA-UHFFFAOYSA-N
MW528.02 g/mol
LogP5.78
Rot. Bonds7

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

N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530030) has the molecular formula C26H33ClF3N3O3 and a molecular weight of 528.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530030
Molecular FormulaC26H33ClF3N3O3
Molecular Weight528.02 g/mol
Exact Mass527.22
IUPAC NameN-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32ClN3O.C2HF3O2/c1-19(2)12-15-27-13-3-14-28(17-16-27)18-20-4-6-21(7-5-20)24(29)26-23-10-8-22(25)9-11-23;3-2(4,5)1(6)7/h4-11,19H,3,12-18H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyCDWNDKXNYBBQGA-UHFFFAOYSA-N
XLogP5.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530030) is N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCCN(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-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDWNDKXNYBBQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O.C2HF3O2/c1-19(2)12-15-27-13-3-14-28(17-16-27)18-20-4-6-21(7-5-20)24(29)26-23-10-8-22(25)9-11-23;3-2(4,5)1(6)7/h4-11,19H,3,12-18H2,1-2H3,(H,26,29);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.02 g/mol, XLogP of 5.78, 7 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-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).