methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

C18H15F3N2O2 — CID 135002925

IUPACmethyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C(F)(F)F)=Nc2ccccc2N[C@@H]1c1ccccc1
InChIInChI=1S/C18H15F3N2O2/c1-25-17(24)14-15(11-7-3-2-4-8-11)22-12-9-5-6-10-13(12)23-16(14)18(19,20)21/h2-10,14-15,22H,1H3/t14-,15+/m0/s1
InChIKeyFYFGTHUFDHJOHA-LSDHHAIUSA-N
MW348.32 g/mol
LogP4.28
Rot. Bonds2

About methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 135002925) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID135002925
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Namemethyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C(F)(F)F)=Nc2ccccc2N[C@@H]1c1ccccc1
InChIInChI=1S/C18H15F3N2O2/c1-25-17(24)14-15(11-7-3-2-4-8-11)22-12-9-5-6-10-13(12)23-16(14)18(19,20)21/h2-10,14-15,22H,1H3/t14-,15+/m0/s1
InChIKeyFYFGTHUFDHJOHA-LSDHHAIUSA-N
XLogP4.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (CID 135002925) is methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is COC(=O)[C@@H]1C(C(F)(F)F)=Nc2ccccc2N[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is FYFGTHUFDHJOHA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-25-17(24)14-15(11-7-3-2-4-8-11)22-12-9-5-6-10-13(12)23-16(14)18(19,20)21/h2-10,14-15,22H,1H3/t14-,15+/m0/s1.
What are the key properties of methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 135002925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).