2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile

C30H32Cl2FN7O4 — CID 167211619

About 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile

2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile (PubChem CID 167211619) has the molecular formula C30H32Cl2FN7O4 and a molecular weight of 644.54 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile
• PubChem CID: 167211619
• Molecular Formula: C30H32Cl2FN7O4
• Molecular Weight: 644.54 g/mol
• Exact Mass: 643.19
• IUPAC Name: 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2Cl)cnc1C(O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
• InChI: InChI=1S/C30H32Cl2FN7O4/c1-38-23(21-4-5-24(44-15-8-34)26(33)25(21)32)17-36-27(38)28(41)37-19-2-3-20(22(31)16-19)30(43)40-13-11-39(12-14-40)29(42)18-6-9-35-10-7-18/h2-5,16-18,28,35,37,41H,6-7,9-15H2,1H3
• InChIKey: RIEJJYXRPCFXGJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 135.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile?

The IUPAC name of 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile (CID 167211619) is 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile.

What is the SMILES notation for 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile?

The canonical SMILES for 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile is Cn1c(-c2ccc(OCC#N)c(F)c2Cl)cnc1C(O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile?

The InChIKey is RIEJJYXRPCFXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN7O4/c1-38-23(21-4-5-24(44-15-8-34)26(33)25(21)32)17-36-27(38)28(41)37-19-2-3-20(22(31)16-19)30(43)40-13-11-39(12-14-40)29(42)18-6-9-35-10-7-18/h2-5,16-18,28,35,37,41H,6-7,9-15H2,1H3.

What are the key properties of 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile?

2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile has a molecular weight of 644.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[2-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]-hydroxymethyl]-3-methylimidazol-4-yl]-2-fluorophenoxy]acetonitrile is sourced from PubChem (CID 167211619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).