tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate

C29H29FN4O3 — CID 167593720

IUPACtert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(N)=C(CCc2ccc(F)cc2)C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H29FN4O3/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25(31)22(17-10-18-8-15-21(30)16-9-18)26(35)34-28-32-23-6-4-5-7-24(23)33-28/h4-9,11-16H,10,17,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyMYYXJYRGLYJOAJ-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate

tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate (PubChem CID 167593720) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate
PubChem CID167593720
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Nametert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(N)=C(CCc2ccc(F)cc2)C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H29FN4O3/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25(31)22(17-10-18-8-15-21(30)16-9-18)26(35)34-28-32-23-6-4-5-7-24(23)33-28/h4-9,11-16H,10,17,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyMYYXJYRGLYJOAJ-UHFFFAOYSA-N
XLogP5.60
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate
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tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
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N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)propanamide
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N-(1H-benzimidazol-2-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide
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3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate
CID 126476166
N-(1H-benzimidazol-2-yl)-4-[(dimethylamino)methyl]benzamide
CID 17429705
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N-(1H-benzimidazol-2-yl)-3-(2-ethoxyphenyl)propanamide
CID 35808218
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-4-tert-butylbenzamide
CID 9111149
N-(1H-benzimidazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27649678
(2-methylphenyl) N-(1H-benzimidazol-2-yl)carbamate
CID 139747232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate?
The IUPAC name of tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate (CID 167593720) is tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate?
The canonical SMILES for tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(N)=C(CCc2ccc(F)cc2)C(=O)Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate?
The InChIKey is MYYXJYRGLYJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25(31)22(17-10-18-8-15-21(30)16-9-18)26(35)34-28-32-23-6-4-5-7-24(23)33-28/h4-9,11-16H,10,17,31H2,1-3H3,(H2,32,33,34,35).
What are the key properties of tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate?
tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate has a molecular weight of 500.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoate is sourced from PubChem (CID 167593720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).