tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate

C20H18FN3O3 — CID 172553800

IUPACtert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21
InChIInChI=1S/C20H18FN3O3/c1-20(2,3)27-19(26)24-17-7-5-4-6-16(17)23(18(24)25)12-14-9-8-13(11-22)10-15(14)21/h4-10H,12H2,1-3H3
InChIKeyCPLFRFVLYJWZAR-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate

tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 172553800) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID172553800
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Nametert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21
InChIInChI=1S/C20H18FN3O3/c1-20(2,3)27-19(26)24-17-7-5-4-6-16(17)23(18(24)25)12-14-9-8-13(11-22)10-15(14)21/h4-10H,12H2,1-3H3
InChIKeyCPLFRFVLYJWZAR-UHFFFAOYSA-N
XLogP3.65
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
3-fluoro-4-[(2-methylindol-1-yl)methyl]benzonitrile
CID 63811278
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate
CID 176905556
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-3-fluorobenzonitrile
CID 103612048
3-fluoro-4-[[2-(2-hydroxyethylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 51295210
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970388
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (CID 172553800) is tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is CPLFRFVLYJWZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-20(2,3)27-19(26)24-17-7-5-4-6-16(17)23(18(24)25)12-14-9-8-13(11-22)10-15(14)21/h4-10H,12H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 172553800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).