1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine

C22H22F4N6 — CID 68554624

IUPAC1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2cccc(F)c2)c2ccc(N3CCn4c(nnc4C(F)(F)F)C3)cc2C1
InChIInChI=1S/C22H22F4N6/c1-29-7-9-31(18-4-2-3-16(23)12-18)19-6-5-17(11-15(19)13-29)30-8-10-32-20(14-30)27-28-21(32)22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyZJCHRRZOHZFUQK-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.04
Rot. Bonds2

About 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine

1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 68554624) has the molecular formula C22H22F4N6 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID68554624
Molecular FormulaC22H22F4N6
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2cccc(F)c2)c2ccc(N3CCn4c(nnc4C(F)(F)F)C3)cc2C1
InChIInChI=1S/C22H22F4N6/c1-29-7-9-31(18-4-2-3-16(23)12-18)19-6-5-17(11-15(19)13-29)30-8-10-32-20(14-30)27-28-21(32)22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyZJCHRRZOHZFUQK-UHFFFAOYSA-N
XLogP4.04
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline
CID 64574998
7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 68658949
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridin-2-amine
CID 104540459
6-methyl-2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 91500157
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine
CID 163356596
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridin-4-amine
CID 64575961
8-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline
CID 133394249
1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one
CID 68557873
6-ethyl-2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334420
1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 68559851
1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde
CID 42875353
5-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163356731

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine (CID 68554624) is 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2cccc(F)c2)c2ccc(N3CCn4c(nnc4C(F)(F)F)C3)cc2C1.
What is the InChIKey of 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is ZJCHRRZOHZFUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6/c1-29-7-9-31(18-4-2-3-16(23)12-18)19-6-5-17(11-15(19)13-29)30-8-10-32-20(14-30)27-28-21(32)22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 446.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 68554624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).