N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C24H16F3N4O3- — CID 154033136

IUPACN-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCC1(c2ccc3nc(NC(=O)[O-])[nH]c3c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3N4O3/c1-23(13-9-10-18-19(12-13)29-21(28-18)30-22(33)34)17-8-3-2-7-16(17)20(32)31(23)15-6-4-5-14(11-15)24(25,26)27/h2-12H,1H3,(H,33,34)(H2,28,29,30)/p-1
InChIKeyDYQGIFHWHGLGNL-UHFFFAOYSA-M
MW465.41 g/mol
LogP4.26
Rot. Bonds3

About N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 154033136) has the molecular formula C24H16F3N4O3- and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound NameN-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID154033136
Molecular FormulaC24H16F3N4O3-
Molecular Weight465.41 g/mol
Exact Mass465.12
IUPAC NameN-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCC1(c2ccc3nc(NC(=O)[O-])[nH]c3c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3N4O3/c1-23(13-9-10-18-19(12-13)29-21(28-18)30-22(33)34)17-8-3-2-7-16(17)20(32)31(23)15-6-4-5-14(11-15)24(25,26)27/h2-12H,1H3,(H,33,34)(H2,28,29,30)/p-1
InChIKeyDYQGIFHWHGLGNL-UHFFFAOYSA-M
XLogP4.26
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 68656422
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
[6-[2-(3-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67353576
[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161680
3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one
CID 173133468
[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
[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161331
[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-[2-(3-benzylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511733
[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
CID 91398931
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

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 154033136) is N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is CC1(c2ccc3nc(NC(=O)[O-])[nH]c3c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is DYQGIFHWHGLGNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17F3N4O3/c1-23(13-9-10-18-19(12-13)29-21(28-18)30-22(33)34)17-8-3-2-7-16(17)20(32)31(23)15-6-4-5-14(11-15)24(25,26)27/h2-12H,1H3,(H,33,34)(H2,28,29,30)/p-1.
What are the key properties of N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 465.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 154033136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).