[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

C27H19F7N4O7 — CID 87247244

IUPAC[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18F4N4O5.C2HF3O2/c1-32(23(35)36)22-30-18-10-9-13(11-19(18)31-22)24(37)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27;3-2(4,5)1(6)7/h2-12,21,37H,1H3,(H,30,31)(H,35,36);(H,6,7)
InChIKeyIHEMKLPQDHKGKM-UHFFFAOYSA-N
MW644.46 g/mol
LogP5.40
Rot. Bonds6

About [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87247244) has the molecular formula C27H19F7N4O7 and a molecular weight of 644.46 g/mol. Its IUPAC name is [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87247244
Molecular FormulaC27H19F7N4O7
Molecular Weight644.46 g/mol
Exact Mass644.11
IUPAC Name[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18F4N4O5.C2HF3O2/c1-32(23(35)36)22-30-18-10-9-13(11-19(18)31-22)24(37)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27;3-2(4,5)1(6)7/h2-12,21,37H,1H3,(H,30,31)(H,35,36);(H,6,7)
InChIKeyIHEMKLPQDHKGKM-UHFFFAOYSA-N
XLogP5.40
TPSA156.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.46
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}methyl)phenoxy]-1H-1,3-benzodiazol-2-yl}carbamate
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2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
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2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
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CID 25165270
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Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 87247244) is [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IHEMKLPQDHKGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O5.C2HF3O2/c1-32(23(35)36)22-30-18-10-9-13(11-19(18)31-22)24(37)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27;3-2(4,5)1(6)7/h2-12,21,37H,1H3,(H,30,31)(H,35,36);(H,6,7).
What are the key properties of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 644.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87247244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).