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

C24H24F4N4O2S — CID 178123604

IUPAC(2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccc(C4CC4)cc3CN(S(=O)(=O)C(F)(F)F)C[C@H]2c2ccc(F)cc2)[nH]1
InChIInChI=1S/C24H24F4N4O2S/c1-15-29-11-21(30-15)13-32-22-9-6-18(16-2-3-16)10-19(22)12-31(35(33,34)24(26,27)28)14-23(32)17-4-7-20(25)8-5-17/h4-11,16,23H,2-3,12-14H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyPOFYVHWOIRWULO-QHCPKHFHSA-N
MW508.54 g/mol
LogP5.15
Rot. Bonds5

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

(2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123604) has the molecular formula C24H24F4N4O2S and a molecular weight of 508.54 g/mol. Its IUPAC name is (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123604
Molecular FormulaC24H24F4N4O2S
Molecular Weight508.54 g/mol
Exact Mass508.16
IUPAC Name(2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccc(C4CC4)cc3CN(S(=O)(=O)C(F)(F)F)C[C@H]2c2ccc(F)cc2)[nH]1
InChIInChI=1S/C24H24F4N4O2S/c1-15-29-11-21(30-15)13-32-22-9-6-18(16-2-3-16)10-19(22)12-31(35(33,34)24(26,27)28)14-23(32)17-4-7-20(25)8-5-17/h4-11,16,23H,2-3,12-14H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyPOFYVHWOIRWULO-QHCPKHFHSA-N
XLogP5.15
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (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) is (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ncc(CN2c3ccc(C4CC4)cc3CN(S(=O)(=O)C(F)(F)F)C[C@H]2c2ccc(F)cc2)[nH]1.
What is the InChIKey of (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is POFYVHWOIRWULO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F4N4O2S/c1-15-29-11-21(30-15)13-32-22-9-6-18(16-2-3-16)10-19(22)12-31(35(33,34)24(26,27)28)14-23(32)17-4-7-20(25)8-5-17/h4-11,16,23H,2-3,12-14H2,1H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 508.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-cyclopropyl-2-(4-fluorophenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).