(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H25F3N4O2S — CID 178123290

IUPAC(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)N(Cc1cnc[nH]1)[C@@H](CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C23H25F3N4O2S/c1-17-7-9-19-13-29(33(31,32)23(24,25)26)15-21(10-8-18-5-3-2-4-6-18)30(22(19)11-17)14-20-12-27-16-28-20/h2-7,9,11-12,16,21H,8,10,13-15H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyFFXUCHNDSKAVHL-NRFANRHFSA-N
MW478.54 g/mol
LogP4.39
Rot. Bonds6

About (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123290) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123290
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)N(Cc1cnc[nH]1)[C@@H](CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C23H25F3N4O2S/c1-17-7-9-19-13-29(33(31,32)23(24,25)26)15-21(10-8-18-5-3-2-4-6-18)30(22(19)11-17)14-20-12-27-16-28-20/h2-7,9,11-12,16,21H,8,10,13-15H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyFFXUCHNDSKAVHL-NRFANRHFSA-N
XLogP4.39
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
(2S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123652
(2S)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123876
1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 131723520
(2R)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123734
(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
2-[1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetaldehyde
CID 178123778
7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123267
(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123543
(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124211

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123290) is (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc2c(c1)N(Cc1cnc[nH]1)[C@@H](CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is FFXUCHNDSKAVHL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-17-7-9-19-13-29(33(31,32)23(24,25)26)15-21(10-8-18-5-3-2-4-6-18)30(22(19)11-17)14-20-12-27-16-28-20/h2-7,9,11-12,16,21H,8,10,13-15H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 478.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).