7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H24ClF3N4O2S — CID 178123267

IUPAC7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccc(Cl)cc3CN(S(=O)(=O)C(F)(F)F)CC2CCc2ccccc2)[nH]1
InChIInChI=1S/C23H24ClF3N4O2S/c1-16-28-12-20(29-16)14-31-21(9-7-17-5-3-2-4-6-17)15-30(34(32,33)23(25,26)27)13-18-11-19(24)8-10-22(18)31/h2-6,8,10-12,21H,7,9,13-15H2,1H3,(H,28,29)
InChIKeyTZTBPHWHPPEUDQ-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.04
Rot. Bonds6

About 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123267) has the molecular formula C23H24ClF3N4O2S and a molecular weight of 512.99 g/mol. Its IUPAC name is 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123267
Molecular FormulaC23H24ClF3N4O2S
Molecular Weight512.99 g/mol
Exact Mass512.13
IUPAC Name7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccc(Cl)cc3CN(S(=O)(=O)C(F)(F)F)CC2CCc2ccccc2)[nH]1
InChIInChI=1S/C23H24ClF3N4O2S/c1-16-28-12-20(29-16)14-31-21(9-7-17-5-3-2-4-6-17)15-30(34(32,33)23(25,26)27)13-18-11-19(24)8-10-22(18)31/h2-6,8,10-12,21H,7,9,13-15H2,1H3,(H,28,29)
InChIKeyTZTBPHWHPPEUDQ-UHFFFAOYSA-N
XLogP5.04
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.04
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
(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
2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123221
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)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123290
(2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123604
(2S)-2-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123850
2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one
CID 178124548
(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124037
(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123362
(2S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123652

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123267) is 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ncc(CN2c3ccc(Cl)cc3CN(S(=O)(=O)C(F)(F)F)CC2CCc2ccccc2)[nH]1.
What is the InChIKey of 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is TZTBPHWHPPEUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2S/c1-16-28-12-20(29-16)14-31-21(9-7-17-5-3-2-4-6-17)15-30(34(32,33)23(25,26)27)13-18-11-19(24)8-10-22(18)31/h2-6,8,10-12,21H,7,9,13-15H2,1H3,(H,28,29).
What are the key properties of 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 512.99 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).