3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

C30H40F3N5O3 — CID 58577188

About 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58577188) has the molecular formula C30H40F3N5O3 and a molecular weight of 575.68 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
• PubChem CID: 58577188
• Molecular Formula: C30H40F3N5O3
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.31
• IUPAC Name: 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
• SMILES: CC(C)(C)c1ccc(N2CCCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C30H40F3N5O3/c1-29(2,3)22-5-8-25(9-6-22)36-15-4-14-35(19-20-36)16-13-28(39)37-17-11-23(12-18-37)34-24-7-10-27(38(40)41)26(21-24)30(31,32)33/h5-10,21,23,34H,4,11-20H2,1-3H3
• InChIKey: SLABZSDTSDKGET-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 81.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 58577188) is 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.

What is the InChIKey of 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?

The InChIKey is SLABZSDTSDKGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O3/c1-29(2,3)22-5-8-25(9-6-22)36-15-4-14-35(19-20-36)16-13-28(39)37-17-11-23(12-18-37)34-24-7-10-27(38(40)41)26(21-24)30(31,32)33/h5-10,21,23,34H,4,11-20H2,1-3H3.

What are the key properties of 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?

3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 575.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).