(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C22H22ClF3N4O2S — CID 178123271

IUPAC(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O2S/c23-18-7-9-21-17(10-18)12-29(33(31,32)22(24,25)26)14-20(8-6-16-4-2-1-3-5-16)30(21)13-19-11-27-15-28-19/h1-5,7,9-11,15,20H,6,8,12-14H2,(H,27,28)/t20-/m0/s1
InChIKeyWMPTVQYFUZHNGJ-FQEVSTJZSA-N
MW498.96 g/mol
LogP4.74
Rot. Bonds6

About (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123271) has the molecular formula C22H22ClF3N4O2S and a molecular weight of 498.96 g/mol. Its IUPAC name is (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123271
Molecular FormulaC22H22ClF3N4O2S
Molecular Weight498.96 g/mol
Exact Mass498.11
IUPAC Name(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O2S/c23-18-7-9-21-17(10-18)12-29(33(31,32)22(24,25)26)14-20(8-6-16-4-2-1-3-5-16)30(21)13-19-11-27-15-28-19/h1-5,7,9-11,15,20H,6,8,12-14H2,(H,27,28)/t20-/m0/s1
InChIKeyWMPTVQYFUZHNGJ-FQEVSTJZSA-N
XLogP4.74
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123271) is (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is WMPTVQYFUZHNGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S/c23-18-7-9-21-17(10-18)12-29(33(31,32)22(24,25)26)14-20(8-6-16-4-2-1-3-5-16)30(21)13-19-11-27-15-28-19/h1-5,7,9-11,15,20H,6,8,12-14H2,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 498.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).