methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

C22H16F3N5O3 — CID 24752355

IUPACmethyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccccc2C)cn1
InChIInChI=1S/C22H16F3N5O3/c1-12-5-3-4-6-14(12)19(31)29-17-10-27-18(11-26-17)30-16-8-7-13(20(32)33-2)9-15(16)28-21(30)22(23,24)25/h3-11H,1-2H3,(H,26,29,31)
InChIKeyMUJBKQOKJLXIOM-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.18
Rot. Bonds4

About methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24752355) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24752355
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Namemethyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccccc2C)cn1
InChIInChI=1S/C22H16F3N5O3/c1-12-5-3-4-6-14(12)19(31)29-17-10-27-18(11-26-17)30-16-8-7-13(20(32)33-2)9-15(16)28-21(30)22(23,24)25/h3-11H,1-2H3,(H,26,29,31)
InChIKeyMUJBKQOKJLXIOM-UHFFFAOYSA-N
XLogP4.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24752355) is methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccccc2C)cn1.
What is the InChIKey of methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is MUJBKQOKJLXIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-12-5-3-4-6-14(12)19(31)29-17-10-27-18(11-26-17)30-16-8-7-13(20(32)33-2)9-15(16)28-21(30)22(23,24)25/h3-11H,1-2H3,(H,26,29,31).
What are the key properties of methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 455.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(2-methylbenzoyl)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24752355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).