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

C22H20F3N5O2S — CID 18422455

IUPAC3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)33(31,32)30-12-18-8-17(10-26)6-7-21(18)29(13-19-11-27-15-28-19)14-20(30)9-16-4-2-1-3-5-16/h1-8,11,15,20H,9,12-14H2,(H,27,28)
InChIKeyRVSPJOCHXNDMEL-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.56
Rot. Bonds5

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

3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 18422455) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID18422455
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)33(31,32)30-12-18-8-17(10-26)6-7-21(18)29(13-19-11-27-15-28-19)14-20(30)9-16-4-2-1-3-5-16/h1-8,11,15,20H,9,12-14H2,(H,27,28)
InChIKeyRVSPJOCHXNDMEL-UHFFFAOYSA-N
XLogP3.56
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 18422455) is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C(Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is RVSPJOCHXNDMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-22(24,25)33(31,32)30-12-18-8-17(10-26)6-7-21(18)29(13-19-11-27-15-28-19)14-20(30)9-16-4-2-1-3-5-16/h1-8,11,15,20H,9,12-14H2,(H,27,28).
What are the key properties of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 475.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 18422455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).