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

C30H40F3N3O3 — CID 44529454

IUPAC3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H39N3O.C2HF3O2/c1-2-23-12-14-27(15-13-23)29-28(32)26-11-6-10-25(20-26)22-31-17-7-16-30(18-19-31)21-24-8-4-3-5-9-24;3-2(4,5)1(6)7/h6,10-15,20,24H,2-5,7-9,16-19,21-22H2,1H3,(H,29,32);(H,6,7)
InChIKeyPQJCICBRKNOIMO-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.22
Rot. Bonds7

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

3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529454) has the molecular formula C30H40F3N3O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529454
Molecular FormulaC30H40F3N3O3
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Name3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H39N3O.C2HF3O2/c1-2-23-12-14-27(15-13-23)29-28(32)26-11-6-10-25(20-26)22-31-17-7-16-30(18-19-31)21-24-8-4-3-5-9-24;3-2(4,5)1(6)7/h6,10-15,20,24H,2-5,7-9,16-19,21-22H2,1H3,(H,29,32);(H,6,7)
InChIKeyPQJCICBRKNOIMO-UHFFFAOYSA-N
XLogP6.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44529454) is 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid is CCc1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PQJCICBRKNOIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O.C2HF3O2/c1-2-23-12-14-27(15-13-23)29-28(32)26-11-6-10-25(20-26)22-31-17-7-16-30(18-19-31)21-24-8-4-3-5-9-24;3-2(4,5)1(6)7/h6,10-15,20,24H,2-5,7-9,16-19,21-22H2,1H3,(H,29,32);(H,6,7).
What are the key properties of 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.66 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).