2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C22H16F6N4O6 — CID 117074695

IUPAC2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OC[C@H](c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)O2
InChIInChI=1S/C18H14N4O2.2C2HF3O2/c1-2-4-16-15(3-1)23-10-17(24-16)18-21-13-6-5-11(7-14(13)22-18)12-8-19-20-9-12;2*3-2(4,5)1(6)7/h1-9,17H,10H2,(H,19,20)(H,21,22);2*(H,6,7)/t17-;;/m1../s1
InChIKeyYHZKFNKCQAUFOT-ZEECNFPPSA-N
MW546.38 g/mol
LogP4.73
Rot. Bonds2

About 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074695) has the molecular formula C22H16F6N4O6 and a molecular weight of 546.38 g/mol. Its IUPAC name is 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074695
Molecular FormulaC22H16F6N4O6
Molecular Weight546.38 g/mol
Exact Mass546.10
IUPAC Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OC[C@H](c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)O2
InChIInChI=1S/C18H14N4O2.2C2HF3O2/c1-2-4-16-15(3-1)23-10-17(24-16)18-21-13-6-5-11(7-14(13)22-18)12-8-19-20-9-12;2*3-2(4,5)1(6)7/h1-9,17H,10H2,(H,19,20)(H,21,22);2*(H,6,7)/t17-;;/m1../s1
InChIKeyYHZKFNKCQAUFOT-ZEECNFPPSA-N
XLogP4.73
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.38
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117074695) is 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OC[C@H](c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)O2.
What is the InChIKey of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YHZKFNKCQAUFOT-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H14N4O2.2C2HF3O2/c1-2-4-16-15(3-1)23-10-17(24-16)18-21-13-6-5-11(7-14(13)22-18)12-8-19-20-9-12;2*3-2(4,5)1(6)7/h1-9,17H,10H2,(H,19,20)(H,21,22);2*(H,6,7)/t17-;;/m1../s1.
What are the key properties of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.38 g/mol, XLogP of 4.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).