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

C22H20F3N5O2S — CID 54288324

IUPAC(3R)-3-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@H](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)/t20-/m1/s1
InChIKeyRVSPJOCHXNDMEL-HXUWFJFHSA-N
MW475.50 g/mol
LogP3.56
Rot. Bonds5

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

(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 54288324) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID54288324
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name(3R)-3-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@H](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)/t20-/m1/s1
InChIKeyRVSPJOCHXNDMEL-HXUWFJFHSA-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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Related Compounds

Bms-214662
CID 448545
1-((1H-Imidazol-5-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 9935276
N-[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-N-(2-methyl-allyl)-methanesulfonamide
CID 44391557
4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10050983
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10072414
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 10501927
3-Benzyl-4-(2-dimethylamino-ethanesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10504845
4-Acetyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10524137
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10550114
(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
CID 10575560
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-4-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576440

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 54288324) is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-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@H](Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is RVSPJOCHXNDMEL-HXUWFJFHSA-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)/t20-/m1/s1.
What are the key properties of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-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 (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 54288324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).