2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H24F4N4O2S — CID 178124252

IUPAC2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1cccc2c1CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccc(F)cc1)N2Cc1cnc[nH]1
InChIInChI=1S/C23H24F4N4O2S/c1-16-3-2-4-22-21(16)14-30(34(32,33)23(25,26)27)13-20(31(22)12-19-11-28-15-29-19)10-7-17-5-8-18(24)9-6-17/h2-6,8-9,11,15,20H,7,10,12-14H2,1H3,(H,28,29)
InChIKeyRKKTXKMBZQECNC-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.53
Rot. Bonds6

About 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124252) has the molecular formula C23H24F4N4O2S and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178124252
Molecular FormulaC23H24F4N4O2S
Molecular Weight496.53 g/mol
Exact Mass496.16
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1cccc2c1CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccc(F)cc1)N2Cc1cnc[nH]1
InChIInChI=1S/C23H24F4N4O2S/c1-16-3-2-4-22-21(16)14-30(34(32,33)23(25,26)27)13-20(31(22)12-19-11-28-15-29-19)10-7-17-5-8-18(24)9-6-17/h2-6,8-9,11,15,20H,7,10,12-14H2,1H3,(H,28,29)
InChIKeyRKKTXKMBZQECNC-UHFFFAOYSA-N
XLogP4.53
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
(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)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one
CID 178124548
(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124079
(2S)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123876
(2S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123652
2-[1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetaldehyde
CID 178123778
1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 131723520
4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 157278656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124252) is 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1cccc2c1CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccc(F)cc1)N2Cc1cnc[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is RKKTXKMBZQECNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O2S/c1-16-3-2-4-22-21(16)14-30(34(32,33)23(25,26)27)13-20(31(22)12-19-11-28-15-29-19)10-7-17-5-8-18(24)9-6-17/h2-6,8-9,11,15,20H,7,10,12-14H2,1H3,(H,28,29).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 496.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).