methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one

C28H38F3N5O3 — CID 157053049

About methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one

methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 157053049) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

• Compound Name: methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one
• PubChem CID: 157053049
• Molecular Formula: C28H38F3N5O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.29
• IUPAC Name: methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one
• SMILES: C.Cc1ccc(N2CCN(CCCC(=O)N3CCCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C27H34F3N5O3.CH4/c1-21-5-7-22(8-6-21)33-16-14-31(15-17-33)11-2-4-26(36)34-13-3-12-32(18-19-34)23-9-10-25(35(37)38)24(20-23)27(28,29)30;/h5-10,20H,2-4,11-19H2,1H3;1H4
• InChIKey: AAKXEYXBXJNQBT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 73.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one?

The IUPAC name of methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one (CID 157053049) is methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one.

What is the SMILES notation for methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one?

The canonical SMILES for methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one is C.Cc1ccc(N2CCN(CCCC(=O)N3CCCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.

What is the InChIKey of methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one?

The InChIKey is AAKXEYXBXJNQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O3.CH4/c1-21-5-7-22(8-6-21)33-16-14-31(15-17-33)11-2-4-26(36)34-13-3-12-32(18-19-34)23-9-10-25(35(37)38)24(20-23)27(28,29)30;/h5-10,20H,2-4,11-19H2,1H3;1H4.

What are the key properties of methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one?

methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 549.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 157053049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).