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

C28H30ClF3N4O3 — CID 46234589

IUPACtert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C28H30ClF3N4O3/c1-27(2,3)39-26(37)35-15-18-14-20(29)8-13-23(18)36-24(16-35)33-34-25(36)17-4-9-21(10-5-17)38-22-11-6-19(7-12-22)28(30,31)32/h6-8,11-14,17,21H,4-5,9-10,15-16H2,1-3H3
InChIKeyPZPIVIUDNXLLMI-UHFFFAOYSA-N
MW563.02 g/mol
LogP7.30
Rot. Bonds3

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

tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 46234589) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID46234589
Molecular FormulaC28H30ClF3N4O3
Molecular Weight563.02 g/mol
Exact Mass562.20
IUPAC Nametert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C28H30ClF3N4O3/c1-27(2,3)39-26(37)35-15-18-14-20(29)8-13-23(18)36-24(16-35)33-34-25(36)17-4-9-21(10-5-17)38-22-11-6-19(7-12-22)28(30,31)32/h6-8,11-14,17,21H,4-5,9-10,15-16H2,1-3H3
InChIKeyPZPIVIUDNXLLMI-UHFFFAOYSA-N
XLogP7.30
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 46234589) is tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is PZPIVIUDNXLLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3/c1-27(2,3)39-26(37)35-15-18-14-20(29)8-13-23(18)36-24(16-35)33-34-25(36)17-4-9-21(10-5-17)38-22-11-6-19(7-12-22)28(30,31)32/h6-8,11-14,17,21H,4-5,9-10,15-16H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 563.02 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 46234589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).