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

C26H26ClF5N6O — CID 137485415

IUPAC8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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(CC(F)(F)C2CC2)C3)CC1
InChIInChI=1S/C26H26ClF5N6O/c27-19-5-6-20-17(12-19)13-36(15-25(28,29)18-3-4-18)14-22-34-35-23(38(20)22)16-7-10-37(11-8-16)24-21(2-1-9-33-24)39-26(30,31)32/h1-2,5-6,9,12,16,18H,3-4,7-8,10-11,13-15H2
InChIKeyYESIWBVANJHZSL-UHFFFAOYSA-N
MW568.98 g/mol
LogP5.96
Rot. Bonds6

About 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485415) has the molecular formula C26H26ClF5N6O and a molecular weight of 568.98 g/mol. Its IUPAC name is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485415
Molecular FormulaC26H26ClF5N6O
Molecular Weight568.98 g/mol
Exact Mass568.18
IUPAC Name8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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(CC(F)(F)C2CC2)C3)CC1
InChIInChI=1S/C26H26ClF5N6O/c27-19-5-6-20-17(12-19)13-36(15-25(28,29)18-3-4-18)14-22-34-35-23(38(20)22)16-7-10-37(11-8-16)24-21(2-1-9-33-24)39-26(30,31)32/h1-2,5-6,9,12,16,18H,3-4,7-8,10-11,13-15H2
InChIKeyYESIWBVANJHZSL-UHFFFAOYSA-N
XLogP5.96
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485415) is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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-(2-cyclopropyl-2,2-difluoroethyl)-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-(2-cyclopropyl-2,2-difluoroethyl)-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(CC(F)(F)C2CC2)C3)CC1.
What is the InChIKey of 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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 YESIWBVANJHZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF5N6O/c27-19-5-6-20-17(12-19)13-36(15-25(28,29)18-3-4-18)14-22-34-35-23(38(20)22)16-7-10-37(11-8-16)24-21(2-1-9-33-24)39-26(30,31)32/h1-2,5-6,9,12,16,18H,3-4,7-8,10-11,13-15H2.
What are the key properties of 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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-(2-cyclopropyl-2,2-difluoroethyl)-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 568.98 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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 137485415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).