tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate

C30H32FN3O3 — CID 67199918

IUPACtert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(Cc3ccccc3)C(=O)c3ccccc3F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H32FN3O3/c1-5-11-27-32-25-18-22(16-17-26(25)34(27)20-28(35)37-30(2,3)4)33(19-21-12-7-6-8-13-21)29(36)23-14-9-10-15-24(23)31/h6-10,12-18H,5,11,19-20H2,1-4H3
InChIKeyZACBFKBNFSIIRX-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate

tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate (PubChem CID 67199918) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate
PubChem CID67199918
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(Cc3ccccc3)C(=O)c3ccccc3F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H32FN3O3/c1-5-11-27-32-25-18-22(16-17-26(25)34(27)20-28(35)37-30(2,3)4)33(19-21-12-7-6-8-13-21)29(36)23-14-9-10-15-24(23)31/h6-10,12-18H,5,11,19-20H2,1-4H3
InChIKeyZACBFKBNFSIIRX-UHFFFAOYSA-N
XLogP6.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
CID 139827245
tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
CID 67200852
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
CID 16983136
N-benzyl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-phenylpropanamide
CID 29358517
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
N-[(1-benzylbenzimidazol-2-yl)methyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 18733309
N-[(1-butylbenzimidazol-2-yl)methyl]-2-fluoro-N-pentylbenzamide
CID 18733345
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
2-methyl-2-(methylamino)-3-(2-propylbenzimidazol-1-yl)propanoic acid
CID 115970892
N-benzyl-3,4-difluoro-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734329
2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid
CID 143206000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate (CID 67199918) is tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate is CCCc1nc2cc(N(Cc3ccccc3)C(=O)c3ccccc3F)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate?
The InChIKey is ZACBFKBNFSIIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-5-11-27-32-25-18-22(16-17-26(25)34(27)20-28(35)37-30(2,3)4)33(19-21-12-7-6-8-13-21)29(36)23-14-9-10-15-24(23)31/h6-10,12-18H,5,11,19-20H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate?
tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate has a molecular weight of 501.60 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 67199918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).