N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide

C29H31ClF3N7O2 — CID 59790215

About N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide

N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (PubChem CID 59790215) has the molecular formula C29H31ClF3N7O2 and a molecular weight of 602.06 g/mol. Its IUPAC name is N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
• PubChem CID: 59790215
• Molecular Formula: C29H31ClF3N7O2
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.22
• IUPAC Name: N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
• SMILES: CC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1
• InChI: InChI=1S/C29H31ClF3N7O2/c1-18(2)40-12-10-39(11-13-40)17-27(41)37-26-16-21(8-9-34-26)42-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,35,36)(H,34,37,41)
• InChIKey: XLMMBRBXHTZJMY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?

The IUPAC name of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (CID 59790215) is N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide is CC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1.

What is the InChIKey of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?

The InChIKey is XLMMBRBXHTZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O2/c1-18(2)40-12-10-39(11-13-40)17-27(41)37-26-16-21(8-9-34-26)42-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,35,36)(H,34,37,41).

What are the key properties of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?

N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide has a molecular weight of 602.06 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 59790215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).