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

C21H21F3N4O3S — CID 178123691

IUPAC(2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](COc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)32(29,30)27-11-16-6-4-5-9-20(16)28(12-17-10-25-15-26-17)18(13-27)14-31-19-7-2-1-3-8-19/h1-10,15,18H,11-14H2,(H,25,26)/t18-/m1/s1
InChIKeyHSWKYHHXNFZEOX-GOSISDBHSA-N
MW466.49 g/mol
LogP3.53
Rot. Bonds6

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

(2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123691) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123691
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name(2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](COc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)32(29,30)27-11-16-6-4-5-9-20(16)28(12-17-10-25-15-26-17)18(13-27)14-31-19-7-2-1-3-8-19/h1-10,15,18H,11-14H2,(H,25,26)/t18-/m1/s1
InChIKeyHSWKYHHXNFZEOX-GOSISDBHSA-N
XLogP3.53
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123691) is (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](COc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HSWKYHHXNFZEOX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c22-21(23,24)32(29,30)27-11-16-6-4-5-9-20(16)28(12-17-10-25-15-26-17)18(13-27)14-31-19-7-2-1-3-8-19/h1-10,15,18H,11-14H2,(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 466.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).