1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one

C30H32ClF3N6O3 — CID 152815154

About 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one

1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one (PubChem CID 152815154) has the molecular formula C30H32ClF3N6O3 and a molecular weight of 617.07 g/mol. Its IUPAC name is 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one
• PubChem CID: 152815154
• Molecular Formula: C30H32ClF3N6O3
• Molecular Weight: 617.07 g/mol
• Exact Mass: 616.22
• IUPAC Name: 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one
• SMILES: COCCN1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1
• InChI: InChI=1S/C30H32ClF3N6O3/c1-38-28-6-4-23(18-27(28)37-29(38)36-26-15-20(30(32,33)34)3-5-25(26)31)43-24-7-8-35-21(17-24)16-22(41)19-40-11-9-39(10-12-40)13-14-42-2/h3-8,15,17-18H,9-14,16,19H2,1-2H3,(H,36,37)
• InChIKey: SSFQBLCILJDZCG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one?

The IUPAC name of 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one (CID 152815154) is 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one.

What is the SMILES notation for 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one?

The canonical SMILES for 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one is COCCN1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1.

What is the InChIKey of 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one?

The InChIKey is SSFQBLCILJDZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O3/c1-38-28-6-4-23(18-27(28)37-29(38)36-26-15-20(30(32,33)34)3-5-25(26)31)43-24-7-8-35-21(17-24)16-22(41)19-40-11-9-39(10-12-40)13-14-42-2/h3-8,15,17-18H,9-14,16,19H2,1-2H3,(H,36,37).

What are the key properties of 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one?

1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one has a molecular weight of 617.07 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 152815154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).