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

C32H44F3N3O3 — CID 44529438

IUPACN-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H43N3O.C2HF3O2/c1-30(2,3)27-13-15-28(16-14-27)31-29(34)26-12-7-11-25(21-26)23-33-18-8-17-32(19-20-33)22-24-9-5-4-6-10-24;3-2(4,5)1(6)7/h7,11-16,21,24H,4-6,8-10,17-20,22-23H2,1-3H3,(H,31,34);(H,6,7)
InChIKeyPJEBSCPOABAECC-UHFFFAOYSA-N
MW575.72 g/mol
LogP6.96
Rot. Bonds6

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

N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529438) has the molecular formula C32H44F3N3O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529438
Molecular FormulaC32H44F3N3O3
Molecular Weight575.72 g/mol
Exact Mass575.33
IUPAC NameN-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H43N3O.C2HF3O2/c1-30(2,3)27-13-15-28(16-14-27)31-29(34)26-12-7-11-25(21-26)23-33-18-8-17-32(19-20-33)22-24-9-5-4-6-10-24;3-2(4,5)1(6)7/h7,11-16,21,24H,4-6,8-10,17-20,22-23H2,1-3H3,(H,31,34);(H,6,7)
InChIKeyPJEBSCPOABAECC-UHFFFAOYSA-N
XLogP6.96
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44529438) is N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PJEBSCPOABAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O.C2HF3O2/c1-30(2,3)27-13-15-28(16-14-27)31-29(34)26-12-7-11-25(21-26)23-33-18-8-17-32(19-20-33)22-24-9-5-4-6-10-24;3-2(4,5)1(6)7/h7,11-16,21,24H,4-6,8-10,17-20,22-23H2,1-3H3,(H,31,34);(H,6,7).
What are the key properties of N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.72 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).