3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole

C22H23ClF3N7O — CID 137485786

IUPAC3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESFC(F)(F)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3noc(C4CC4)n3)CC2)C1
InChIInChI=1S/C22H23ClF3N7O/c23-16-3-4-17-15(9-16)10-31(12-22(24,25)26)11-18-28-29-19(33(17)18)13-5-7-32(8-6-13)21-27-20(34-30-21)14-1-2-14/h3-4,9,13-14H,1-2,5-8,10-12H2
InChIKeyLHYQUAKXQUMICN-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.44
Rot. Bonds4

About 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole

3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 137485786) has the molecular formula C22H23ClF3N7O and a molecular weight of 493.92 g/mol. Its IUPAC name is 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID137485786
Molecular FormulaC22H23ClF3N7O
Molecular Weight493.92 g/mol
Exact Mass493.16
IUPAC Name3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESFC(F)(F)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3noc(C4CC4)n3)CC2)C1
InChIInChI=1S/C22H23ClF3N7O/c23-16-3-4-17-15(9-16)10-31(12-22(24,25)26)11-18-28-29-19(33(17)18)13-5-7-32(8-6-13)21-27-20(34-30-21)14-1-2-14/h3-4,9,13-14H,1-2,5-8,10-12H2
InChIKeyLHYQUAKXQUMICN-UHFFFAOYSA-N
XLogP4.44
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole (CID 137485786) is 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole is FC(F)(F)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3noc(C4CC4)n3)CC2)C1.
What is the InChIKey of 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is LHYQUAKXQUMICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O/c23-16-3-4-17-15(9-16)10-31(12-22(24,25)26)11-18-28-29-19(33(17)18)13-5-7-32(8-6-13)21-27-20(34-30-21)14-1-2-14/h3-4,9,13-14H,1-2,5-8,10-12H2.
What are the key properties of 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 493.92 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 137485786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).