7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C22H17F6N3O2S — CID 59618623

IUPAC7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C22H17F6N3O2S/c1-12-3-9-17-19(13(12)2)31(11-14-4-10-18(22(26,27)28)30-20(14)29-17)34(32,33)16-7-5-15(6-8-16)21(23,24)25/h3-10H,11H2,1-2H3,(H,29,30)
InChIKeySZFPLTZHLNJOFR-UHFFFAOYSA-N
MW501.45 g/mol
LogP6.19
Rot. Bonds2

About 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618623) has the molecular formula C22H17F6N3O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618623
Molecular FormulaC22H17F6N3O2S
Molecular Weight501.45 g/mol
Exact Mass501.09
IUPAC Name7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C22H17F6N3O2S/c1-12-3-9-17-19(13(12)2)31(11-14-4-10-18(22(26,27)28)30-20(14)29-17)34(32,33)16-7-5-15(6-8-16)21(23,24)25/h3-10H,11H2,1-2H3,(H,29,30)
InChIKeySZFPLTZHLNJOFR-UHFFFAOYSA-N
XLogP6.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618623) is 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2.
What is the InChIKey of 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is SZFPLTZHLNJOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O2S/c1-12-3-9-17-19(13(12)2)31(11-14-4-10-18(22(26,27)28)30-20(14)29-17)34(32,33)16-7-5-15(6-8-16)21(23,24)25/h3-10H,11H2,1-2H3,(H,29,30).
What are the key properties of 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 501.45 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).