[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C46H29Cl2F5N8O8 — CID 87761590

IUPAC[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCC(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C24H15ClF4N4O4.C22H14ClFN4O4/c25-15-6-3-7-18(19(15)26)33-20(34)13-4-1-2-5-14(13)24(33,36)12-8-9-16-17(10-12)31-21(30-16)32-22(35)37-11-23(27,28)29;23-14-6-3-7-17(18(14)24)28-19(29)12-4-1-2-5-13(12)22(28,32)11-8-9-15-16(10-11)26-20(25-15)27-21(30)31/h1-10,36H,11H2,(H2,30,31,32,35);1-10,32H,(H,30,31)(H2,25,26,27)
InChIKeyJHNJWBPHKYWHPK-UHFFFAOYSA-N
MW987.68 g/mol
LogP9.62
Rot. Bonds7

About [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 87761590) has the molecular formula C46H29Cl2F5N8O8 and a molecular weight of 987.68 g/mol. Its IUPAC name is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID87761590
Molecular FormulaC46H29Cl2F5N8O8
Molecular Weight987.68 g/mol
Exact Mass986.14
IUPAC Name[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCC(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C24H15ClF4N4O4.C22H14ClFN4O4/c25-15-6-3-7-18(19(15)26)33-20(34)13-4-1-2-5-14(13)24(33,36)12-8-9-16-17(10-12)31-21(30-16)32-22(35)37-11-23(27,28)29;23-14-6-3-7-17(18(14)24)28-19(29)12-4-1-2-5-13(12)22(28,32)11-8-9-15-16(10-11)26-20(25-15)27-21(30)31/h1-10,36H,11H2,(H2,30,31,32,35);1-10,32H,(H,30,31)(H2,25,26,27)
InChIKeyJHNJWBPHKYWHPK-UHFFFAOYSA-N
XLogP9.62
TPSA226.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.68
LogP ≤ 59.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 87761590) is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCC(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1.
What is the InChIKey of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is JHNJWBPHKYWHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N4O4.C22H14ClFN4O4/c25-15-6-3-7-18(19(15)26)33-20(34)13-4-1-2-5-14(13)24(33,36)12-8-9-16-17(10-12)31-21(30-16)32-22(35)37-11-23(27,28)29;23-14-6-3-7-17(18(14)24)28-19(29)12-4-1-2-5-13(12)22(28,32)11-8-9-15-16(10-11)26-20(25-15)27-21(30)31/h1-10,36H,11H2,(H2,30,31,32,35);1-10,32H,(H,30,31)(H2,25,26,27).
What are the key properties of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 987.68 g/mol, XLogP of 9.62, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 87761590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).