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

C23H22F6N4O2S — CID 178124004

IUPAC1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C23H22F6N4O2S/c24-22(25,26)18-7-9-21-17(10-18)12-32(36(34,35)23(27,28)29)14-20(8-6-16-4-2-1-3-5-16)33(21)13-19-11-30-15-31-19/h1-5,7,9-11,15,20H,6,8,12-14H2,(H,30,31)
InChIKeyGXDQGAFRTGANGB-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.10
Rot. Bonds6

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

1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124004) has the molecular formula C23H22F6N4O2S and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178124004
Molecular FormulaC23H22F6N4O2S
Molecular Weight532.51 g/mol
Exact Mass532.14
IUPAC Name1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C23H22F6N4O2S/c24-22(25,26)18-7-9-21-17(10-18)12-32(36(34,35)23(27,28)29)14-20(8-6-16-4-2-1-3-5-16)33(21)13-19-11-30-15-31-19/h1-5,7,9-11,15,20H,6,8,12-14H2,(H,30,31)
InChIKeyGXDQGAFRTGANGB-UHFFFAOYSA-N
XLogP5.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.10
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
(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123290
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123837
(2S)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123876
(2R)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123734
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)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124142
(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124277
2-[1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetaldehyde
CID 178123778
(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124421

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124004) is 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is GXDQGAFRTGANGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O2S/c24-22(25,26)18-7-9-21-17(10-18)12-32(36(34,35)23(27,28)29)14-20(8-6-16-4-2-1-3-5-16)33(21)13-19-11-30-15-31-19/h1-5,7,9-11,15,20H,6,8,12-14H2,(H,30,31).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 532.51 g/mol, XLogP of 5.10, 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)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).