8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H24ClF3N4O — CID 46234747

IUPAC8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C24H24ClF3N4O/c1-31-13-16-12-18(25)6-11-21(16)32-22(14-31)29-30-23(32)15-2-7-19(8-3-15)33-20-9-4-17(5-10-20)24(26,27)28/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3
InChIKeyVUSNQBKZBMFRSR-UHFFFAOYSA-N
MW476.93 g/mol
LogP5.99
Rot. Bonds3

About 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46234747) has the molecular formula C24H24ClF3N4O and a molecular weight of 476.93 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46234747
Molecular FormulaC24H24ClF3N4O
Molecular Weight476.93 g/mol
Exact Mass476.16
IUPAC Name8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C24H24ClF3N4O/c1-31-13-16-12-18(25)6-11-21(16)32-22(14-31)29-30-23(32)15-2-7-19(8-3-15)33-20-9-4-17(5-10-20)24(26,27)28/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3
InChIKeyVUSNQBKZBMFRSR-UHFFFAOYSA-N
XLogP5.99
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]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 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46234747) is 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VUSNQBKZBMFRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O/c1-31-13-16-12-18(25)6-11-21(16)32-22(14-31)29-30-23(32)15-2-7-19(8-3-15)33-20-9-4-17(5-10-20)24(26,27)28/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 476.93 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46234747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).