2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide

C27H29F3N6O2 — CID 131730954

About 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide

2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide (PubChem CID 131730954) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide
• PubChem CID: 131730954
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide
• SMILES: NC(=O)Cc1cnc(Nc2ccc(N3CCCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1ccccc1
• InChI: InChI=1S/C27H29F3N6O2/c28-27(29,30)26(38)36-12-4-11-35(13-14-36)22-9-7-21(8-10-22)34-25-16-23(20(18-33-25)15-24(31)37)32-17-19-5-2-1-3-6-19/h1-3,5-10,16,18H,4,11-15,17H2,(H2,31,37)(H2,32,33,34)
• InChIKey: VSTYJUUKLPKNBX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide?

The IUPAC name of 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide (CID 131730954) is 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide?

The canonical SMILES for 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide is NC(=O)Cc1cnc(Nc2ccc(N3CCCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1ccccc1.

What is the InChIKey of 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide?

The InChIKey is VSTYJUUKLPKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)26(38)36-12-4-11-35(13-14-36)22-9-7-21(8-10-22)34-25-16-23(20(18-33-25)15-24(31)37)32-17-19-5-2-1-3-6-19/h1-3,5-10,16,18H,4,11-15,17H2,(H2,31,37)(H2,32,33,34).

What are the key properties of 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide?

2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide has a molecular weight of 526.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide is sourced from PubChem (CID 131730954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).