methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

C20H17F5N2O2 — CID 141235758

IUPACmethyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCOC(=O)[C@H]1C(C(F)(F)C(F)(F)F)=Nc2ccccc2N[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H17F5N2O2/c1-11-7-9-12(10-8-11)16-15(18(28)29-2)17(19(21,22)20(23,24)25)27-14-6-4-3-5-13(14)26-16/h3-10,15-16,26H,1-2H3/t15-,16+/m1/s1
InChIKeyKKACVAYWYBANGX-CVEARBPZSA-N
MW412.36 g/mol
LogP5.22
Rot. Bonds3

About methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 141235758) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID141235758
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Namemethyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCOC(=O)[C@H]1C(C(F)(F)C(F)(F)F)=Nc2ccccc2N[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H17F5N2O2/c1-11-7-9-12(10-8-11)16-15(18(28)29-2)17(19(21,22)20(23,24)25)27-14-6-4-3-5-13(14)26-16/h3-10,15-16,26H,1-2H3/t15-,16+/m1/s1
InChIKeyKKACVAYWYBANGX-CVEARBPZSA-N
XLogP5.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (CID 141235758) is methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is COC(=O)[C@H]1C(C(F)(F)C(F)(F)F)=Nc2ccccc2N[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is KKACVAYWYBANGX-CVEARBPZSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c1-11-7-9-12(10-8-11)16-15(18(28)29-2)17(19(21,22)20(23,24)25)27-14-6-4-3-5-13(14)26-16/h3-10,15-16,26H,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 141235758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).