[(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate

C22H18F3N5O2 — CID 118101400

IUPAC[(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H18F3N5O2/c1-13(32-14(2)31)21-28-17-5-3-4-6-18(17)30(21)20-12-26-11-19(29-20)27-16-9-7-15(8-10-16)22(23,24)25/h3-13H,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyKGHRQIWDTHIIGE-ZDUSSCGKSA-N
MW441.41 g/mol
LogP5.20
Rot. Bonds5

About [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate

[(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate (PubChem CID 118101400) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate
PubChem CID118101400
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name[(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H18F3N5O2/c1-13(32-14(2)31)21-28-17-5-3-4-6-18(17)30(21)20-12-26-11-19(29-20)27-16-9-7-15(8-10-16)22(23,24)25/h3-13H,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyKGHRQIWDTHIIGE-ZDUSSCGKSA-N
XLogP5.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate (CID 118101400) is [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate is CC(=O)O[C@@H](C)c1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate?
The InChIKey is KGHRQIWDTHIIGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13(32-14(2)31)21-28-17-5-3-4-6-18(17)30(21)20-12-26-11-19(29-20)27-16-9-7-15(8-10-16)22(23,24)25/h3-13H,1-2H3,(H,27,29)/t13-/m0/s1.
What are the key properties of [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate?
[(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate has a molecular weight of 441.41 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethyl] acetate is sourced from PubChem (CID 118101400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).