(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C21H24F6N4O2S — CID 178124421

IUPAC(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccc(C(F)(F)F)cc3CN(S(=O)(=O)C(F)(F)F)C[C@H]2CCC2CC2)[nH]1
InChIInChI=1S/C21H24F6N4O2S/c1-13-28-9-17(29-13)11-31-18(6-4-14-2-3-14)12-30(34(32,33)21(25,26)27)10-15-8-16(20(22,23)24)5-7-19(15)31/h5,7-9,14,18H,2-4,6,10-12H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyHRIMUVAVGQPZLJ-GOSISDBHSA-N
MW510.50 g/mol
LogP4.97
Rot. Bonds6

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

(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124421) has the molecular formula C21H24F6N4O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178124421
Molecular FormulaC21H24F6N4O2S
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccc(C(F)(F)F)cc3CN(S(=O)(=O)C(F)(F)F)C[C@H]2CCC2CC2)[nH]1
InChIInChI=1S/C21H24F6N4O2S/c1-13-28-9-17(29-13)11-31-18(6-4-14-2-3-14)12-30(34(32,33)21(25,26)27)10-15-8-16(20(22,23)24)5-7-19(15)31/h5,7-9,14,18H,2-4,6,10-12H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyHRIMUVAVGQPZLJ-GOSISDBHSA-N
XLogP4.97
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123221
7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123267
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
(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
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123837
1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124142
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124277
(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123543
[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 178123574
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
CID 178123947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (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) is (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ncc(CN2c3ccc(C(F)(F)F)cc3CN(S(=O)(=O)C(F)(F)F)C[C@H]2CCC2CC2)[nH]1.
What is the InChIKey of (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HRIMUVAVGQPZLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24F6N4O2S/c1-13-28-9-17(29-13)11-31-18(6-4-14-2-3-14)12-30(34(32,33)21(25,26)27)10-15-8-16(20(22,23)24)5-7-19(15)31/h5,7-9,14,18H,2-4,6,10-12H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 510.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyclopropylethyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).