1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H25F3N4O2S — CID 178123711

IUPAC1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccccc1)N2Cc1cnc[nH]1
InChIInChI=1S/C23H25F3N4O2S/c1-17-7-10-22-19(11-17)13-29(33(31,32)23(24,25)26)15-21(9-8-18-5-3-2-4-6-18)30(22)14-20-12-27-16-28-20/h2-7,10-12,16,21H,8-9,13-15H2,1H3,(H,27,28)
InChIKeyRJAMNCQVQIWNKZ-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.39
Rot. Bonds6

About 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123711) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123711
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccccc1)N2Cc1cnc[nH]1
InChIInChI=1S/C23H25F3N4O2S/c1-17-7-10-22-19(11-17)13-29(33(31,32)23(24,25)26)15-21(9-8-18-5-3-2-4-6-18)30(22)14-20-12-27-16-28-20/h2-7,10-12,16,21H,8-9,13-15H2,1H3,(H,27,28)
InChIKeyRJAMNCQVQIWNKZ-UHFFFAOYSA-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

(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123290
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
7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123267
(2S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123652
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123198
(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-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123794

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123711) is 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccccc1)N2Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is RJAMNCQVQIWNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-17-7-10-22-19(11-17)13-29(33(31,32)23(24,25)26)15-21(9-8-18-5-3-2-4-6-18)30(22)14-20-12-27-16-28-20/h2-7,10-12,16,21H,8-9,13-15H2,1H3,(H,27,28).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-7-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 1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).