[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate

C30H26F3N5O5 — CID 91518162

IUPAC[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)cc2[nH]1
InChIInChI=1S/C30H26F3N5O5/c1-42-28(41)37-27-35-23-10-9-19(16-24(23)36-27)29(43-26(40)30(31,32)33)22-8-3-2-7-21(22)25(39)38(29)20-6-4-5-18(15-20)17-11-13-34-14-12-17/h2-10,15-17,34H,11-14H2,1H3,(H2,35,36,37,41)
InChIKeyOROYBYBYUWWGOS-UHFFFAOYSA-N
MW593.56 g/mol
LogP5.18
Rot. Bonds5

About [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate

[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91518162) has the molecular formula C30H26F3N5O5 and a molecular weight of 593.56 g/mol. Its IUPAC name is [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID91518162
Molecular FormulaC30H26F3N5O5
Molecular Weight593.56 g/mol
Exact Mass593.19
IUPAC Name[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)cc2[nH]1
InChIInChI=1S/C30H26F3N5O5/c1-42-28(41)37-27-35-23-10-9-19(16-24(23)36-27)29(43-26(40)30(31,32)33)22-8-3-2-7-21(22)25(39)38(29)20-6-4-5-18(15-20)17-11-13-34-14-12-17/h2-10,15-17,34H,11-14H2,1H3,(H2,35,36,37,41)
InChIKeyOROYBYBYUWWGOS-UHFFFAOYSA-N
XLogP5.18
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate
CID 90719110
[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
CID 91398931
[6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 68656117
methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91381629
methyl N-[6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 140521652
[6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044886
methyl N-[6-[2-(3-benzylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511733
[6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 68656965
methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11598704
methyl N-[6-[2-(2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11718982
[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 68656422
[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044422

Frequently Asked Questions

What is the IUPAC name of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate (CID 91518162) is [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate is COC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)cc2[nH]1.
What is the InChIKey of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is OROYBYBYUWWGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O5/c1-42-28(41)37-27-35-23-10-9-19(16-24(23)36-27)29(43-26(40)30(31,32)33)22-8-3-2-7-21(22)25(39)38(29)20-6-4-5-18(15-20)17-11-13-34-14-12-17/h2-10,15-17,34H,11-14H2,1H3,(H2,35,36,37,41).
What are the key properties of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate?
[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 593.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-(3-piperidin-4-ylphenyl)isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91518162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).