8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H24ClF3N6O — CID 137485135

IUPAC8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1
InChIInChI=1S/C24H24ClF3N6O/c25-17-3-6-19-16(12-17)13-33(18-4-5-18)14-21-30-31-22(34(19)21)15-7-10-32(11-8-15)23-20(2-1-9-29-23)35-24(26,27)28/h1-3,6,9,12,15,18H,4-5,7-8,10-11,13-14H2
InChIKeyGCBCAZBJEMWQJJ-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.08
Rot. Bonds4

About 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485135) has the molecular formula C24H24ClF3N6O and a molecular weight of 504.94 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485135
Molecular FormulaC24H24ClF3N6O
Molecular Weight504.94 g/mol
Exact Mass504.17
IUPAC Name8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1
InChIInChI=1S/C24H24ClF3N6O/c25-17-3-6-19-16(12-17)13-33(18-4-5-18)14-21-30-31-22(34(19)21)15-7-10-32(11-8-15)23-20(2-1-9-29-23)35-24(26,27)28/h1-3,6,9,12,15,18H,4-5,7-8,10-11,13-14H2
InChIKeyGCBCAZBJEMWQJJ-UHFFFAOYSA-N
XLogP5.08
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485135) is 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC(F)(F)Oc1cccnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GCBCAZBJEMWQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c25-17-3-6-19-16(12-17)13-33(18-4-5-18)14-21-30-31-22(34(19)21)15-7-10-32(11-8-15)23-20(2-1-9-29-23)35-24(26,27)28/h1-3,6,9,12,15,18H,4-5,7-8,10-11,13-14H2.
What are the key properties of 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 504.94 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).