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

C19H20F6N4O2S — CID 178123837

IUPAC(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1([C@@H]2CN(S(=O)(=O)C(F)(F)F)Cc3cc(C(F)(F)F)ccc3N2Cc2cnc[nH]2)CC1
InChIInChI=1S/C19H20F6N4O2S/c1-17(4-5-17)16-10-28(32(30,31)19(23,24)25)8-12-6-13(18(20,21)22)2-3-15(12)29(16)9-14-7-26-11-27-14/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyNVAHVSWOBHALPO-INIZCTEOSA-N
MW482.45 g/mol
LogP4.27
Rot. Bonds4

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

(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123837) has the molecular formula C19H20F6N4O2S and a molecular weight of 482.45 g/mol. Its IUPAC name is (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123837
Molecular FormulaC19H20F6N4O2S
Molecular Weight482.45 g/mol
Exact Mass482.12
IUPAC Name(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1([C@@H]2CN(S(=O)(=O)C(F)(F)F)Cc3cc(C(F)(F)F)ccc3N2Cc2cnc[nH]2)CC1
InChIInChI=1S/C19H20F6N4O2S/c1-17(4-5-17)16-10-28(32(30,31)19(23,24)25)8-12-6-13(18(20,21)22)2-3-15(12)29(16)9-14-7-26-11-27-14/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyNVAHVSWOBHALPO-INIZCTEOSA-N
XLogP4.27
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-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)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen
CID 178123926
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123198
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123520
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123963
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124037
2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine
CID 178123147
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124205
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(oxetan-3-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124087
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-pyrazol-1-yl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123196

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123837) is (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is CC1([C@@H]2CN(S(=O)(=O)C(F)(F)F)Cc3cc(C(F)(F)F)ccc3N2Cc2cnc[nH]2)CC1.
What is the InChIKey of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is NVAHVSWOBHALPO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F6N4O2S/c1-17(4-5-17)16-10-28(32(30,31)19(23,24)25)8-12-6-13(18(20,21)22)2-3-15(12)29(16)9-14-7-26-11-27-14/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 482.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).