6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C28H31F3N4O2S — CID 62707363

IUPAC6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(C4CCNCC4)c32)cc1
InChIInChI=1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34)
InChIKeyAGKNSWMRWVOKSF-UHFFFAOYSA-N
MW544.64 g/mol
LogP6.32
Rot. Bonds3

About 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 62707363) has the molecular formula C28H31F3N4O2S and a molecular weight of 544.64 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID62707363
Molecular FormulaC28H31F3N4O2S
Molecular Weight544.64 g/mol
Exact Mass544.21
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(C4CCNCC4)c32)cc1
InChIInChI=1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34)
InChIKeyAGKNSWMRWVOKSF-UHFFFAOYSA-N
XLogP6.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 62707363) is 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(C4CCNCC4)c32)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is AGKNSWMRWVOKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 544.64 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 62707363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).