N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid

C33H34F3N5O5 — CID 67045319

IUPACN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCCN1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N5O3.C2HF3O2/c37-28(14-9-19-35-17-7-2-8-18-35)34-30-32-26-16-15-23(20-27(26)33-30)31(39)25-13-6-5-12-24(25)29(38)36(31)21-22-10-3-1-4-11-22;3-2(4,5)1(6)7/h1,3-6,10-13,15-16,20,39H,2,7-9,14,17-19,21H2,(H2,32,33,34,37);(H,6,7)
InChIKeyVRIGWGWXPLHZTN-UHFFFAOYSA-N
MW637.66 g/mol
LogP5.25
Rot. Bonds8

About N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid

N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 67045319) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID67045319
Molecular FormulaC33H34F3N5O5
Molecular Weight637.66 g/mol
Exact Mass637.25
IUPAC NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCCN1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N5O3.C2HF3O2/c37-28(14-9-19-35-17-7-2-8-18-35)34-30-32-26-16-15-23(20-27(26)33-30)31(39)25-13-6-5-12-24(25)29(38)36(31)21-22-10-3-1-4-11-22;3-2(4,5)1(6)7/h1,3-6,10-13,15-16,20,39H,2,7-9,14,17-19,21H2,(H2,32,33,34,37);(H,6,7)
InChIKeyVRIGWGWXPLHZTN-UHFFFAOYSA-N
XLogP5.25
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11547108
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 87760913
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 67044338
ethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 90806960
1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11554007
but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11605131
3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11706017
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
CID 67044888
methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11720351
[6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67162387
[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67162504
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid
CID 67044550

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid (CID 67045319) is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid is O=C(CCCN1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VRIGWGWXPLHZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3.C2HF3O2/c37-28(14-9-19-35-17-7-2-8-18-35)34-30-32-26-16-15-23(20-27(26)33-30)31(39)25-13-6-5-12-24(25)29(38)36(31)21-22-10-3-1-4-11-22;3-2(4,5)1(6)7/h1,3-6,10-13,15-16,20,39H,2,7-9,14,17-19,21H2,(H2,32,33,34,37);(H,6,7).
What are the key properties of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid?
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 637.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67045319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).