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

C23H22F3N5O2S — CID 18422741

IUPAC3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)CC(F)(F)F)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C23H22F3N5O2S/c24-23(25,26)15-34(32,33)31-12-19-8-18(10-27)6-7-22(19)30(13-20-11-28-16-29-20)14-21(31)9-17-4-2-1-3-5-17/h1-8,11,16,21H,9,12-15H2,(H,28,29)
InChIKeyYBHPHUWXSXSZPT-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.61
Rot. Bonds6

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

3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 18422741) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID18422741
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)CC(F)(F)F)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C23H22F3N5O2S/c24-23(25,26)15-34(32,33)31-12-19-8-18(10-27)6-7-22(19)30(13-20-11-28-16-29-20)14-21(31)9-17-4-2-1-3-5-17/h1-8,11,16,21H,9,12-15H2,(H,28,29)
InChIKeyYBHPHUWXSXSZPT-UHFFFAOYSA-N
XLogP3.61
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.61
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-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 18422741) is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)CC(F)(F)F)C(Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is YBHPHUWXSXSZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c24-23(25,26)15-34(32,33)31-12-19-8-18(10-27)6-7-22(19)30(13-20-11-28-16-29-20)14-21(31)9-17-4-2-1-3-5-17/h1-8,11,16,21H,9,12-15H2,(H,28,29).
What are the key properties of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 489.52 g/mol, XLogP of 3.61, 6 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-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 18422741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).