N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine

C40H27ClF10N10O2 — CID 159009226

About N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine

N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine (PubChem CID 159009226) has the molecular formula C40H27ClF10N10O2 and a molecular weight of 905.16 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine
• PubChem CID: 159009226
• Molecular Formula: C40H27ClF10N10O2
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.18
• IUPAC Name: N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine
• SMILES: COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2c(F)ccc(F)c2F)cn1.COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccc(Cl)cc2F)cn1
• InChI: InChI=1S/C20H14ClF4N5O.C20H13F6N5O/c1-31-13-4-5-16-15(7-13)29-19(20(23,24)25)30(16)18-10-27-17(9-28-18)26-8-11-2-3-12(21)6-14(11)22;1-32-10-2-5-15-14(6-10)30-19(20(24,25)26)31(15)17-9-28-16(8-29-17)27-7-11-12(21)3-4-13(22)18(11)23/h2-7,9-10H,8H2,1H3,(H,26,27);2-6,8-9H,7H2,1H3,(H,27,28)
• InChIKey: JSHMHLOJRLIMQA-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine?

The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine (CID 159009226) is N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine.

What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine?

The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2c(F)ccc(F)c2F)cn1.COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccc(Cl)cc2F)cn1.

What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine?

The InChIKey is JSHMHLOJRLIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5O.C20H13F6N5O/c1-31-13-4-5-16-15(7-13)29-19(20(23,24)25)30(16)18-10-27-17(9-28-18)26-8-11-2-3-12(21)6-14(11)22;1-32-10-2-5-15-14(6-10)30-19(20(24,25)26)31(15)17-9-28-16(8-29-17)27-7-11-12(21)3-4-13(22)18(11)23/h2-7,9-10H,8H2,1H3,(H,26,27);2-6,8-9H,7H2,1H3,(H,27,28).

What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine?

N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine has a molecular weight of 905.16 g/mol, XLogP of 10.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 159009226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).