tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate

C21H23F3N2O2 — CID 72734238

IUPACtert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)NCc2ccccc21
InChIInChI=1S/C21H23F3N2O2/c1-20(2,3)28-19(27)26-13-17(25-12-15-6-4-5-7-18(15)26)14-8-10-16(11-9-14)21(22,23)24/h4-11,17,25H,12-13H2,1-3H3
InChIKeyYRECWWGAOKLZOV-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.29
Rot. Bonds1

About tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate

tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate (PubChem CID 72734238) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate
PubChem CID72734238
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)NCc2ccccc21
InChIInChI=1S/C21H23F3N2O2/c1-20(2,3)28-19(27)26-13-17(25-12-15-6-4-5-7-18(15)26)14-8-10-16(11-9-14)21(22,23)24/h4-11,17,25H,12-13H2,1-3H3
InChIKeyYRECWWGAOKLZOV-UHFFFAOYSA-N
XLogP5.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate (CID 72734238) is tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)NCc2ccccc21.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate?
The InChIKey is YRECWWGAOKLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-20(2,3)28-19(27)26-13-17(25-12-15-6-4-5-7-18(15)26)14-8-10-16(11-9-14)21(22,23)24/h4-11,17,25H,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 72734238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).