methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

C22H18F3N5O2 — CID 24751377

IUPACmethyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccccc2C)cn1
InChIInChI=1S/C22H18F3N5O2/c1-13-5-3-4-6-15(13)10-26-18-11-28-19(12-27-18)30-17-8-7-14(20(31)32-2)9-16(17)29-21(30)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H,26,27)
InChIKeyPUGMBXBKLKTVBA-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.54
Rot. Bonds5

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

methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24751377) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24751377
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Namemethyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccccc2C)cn1
InChIInChI=1S/C22H18F3N5O2/c1-13-5-3-4-6-15(13)10-26-18-11-28-19(12-27-18)30-17-8-7-14(20(31)32-2)9-16(17)29-21(30)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H,26,27)
InChIKeyPUGMBXBKLKTVBA-UHFFFAOYSA-N
XLogP4.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 44432941
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CID 68796885
CID 146316027
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CID 690728
CID 690728
CID 5328451
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CID 25164463
CID 25164463
CID 10116294
CID 10116294
CID 4782702
CID 4782702
CID 1482857
CID 1482857

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24751377) is methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccccc2C)cn1.
What is the InChIKey of methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is PUGMBXBKLKTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-5-3-4-6-15(13)10-26-18-11-28-19(12-27-18)30-17-8-7-14(20(31)32-2)9-16(17)29-21(30)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H,26,27).
What are the key properties of methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 441.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).