methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

C21H14ClF4N5O2 — CID 24751236

IUPACmethyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C21H14ClF4N5O2/c1-33-19(32)11-3-5-16-15(6-11)30-20(21(24,25)26)31(16)18-10-28-17(9-29-18)27-8-12-2-4-13(22)7-14(12)23/h2-7,9-10H,8H2,1H3,(H,27,28)
InChIKeyMMHFHCXRYQJLOB-UHFFFAOYSA-N
MW479.82 g/mol
LogP5.03
Rot. Bonds5

About methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24751236) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24751236
Molecular FormulaC21H14ClF4N5O2
Molecular Weight479.82 g/mol
Exact Mass479.08
IUPAC Namemethyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C21H14ClF4N5O2/c1-33-19(32)11-3-5-16-15(6-11)30-20(21(24,25)26)31(16)18-10-28-17(9-29-18)27-8-12-2-4-13(22)7-14(12)23/h2-7,9-10H,8H2,1H3,(H,27,28)
InChIKeyMMHFHCXRYQJLOB-UHFFFAOYSA-N
XLogP5.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24751236) is methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccc(Cl)cc2F)cn1.
What is the InChIKey of methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is MMHFHCXRYQJLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c1-33-19(32)11-3-5-16-15(6-11)30-20(21(24,25)26)31(16)18-10-28-17(9-29-18)27-8-12-2-4-13(22)7-14(12)23/h2-7,9-10H,8H2,1H3,(H,27,28).
What are the key properties of methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 479.82 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(4-chloro-2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24751236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).