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

C25H23ClF6N6O2 — CID 137485387

IUPAC8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C3)CC1
InChIInChI=1S/C25H23ClF6N6O2/c26-17-3-4-18-16(10-17)11-37(23(13-39-14-23)24(27,28)29)12-20-34-35-21(38(18)20)15-5-8-36(9-6-15)22-19(2-1-7-33-22)40-25(30,31)32/h1-4,7,10,15H,5-6,8-9,11-14H2
InChIKeyNCGITWYWGFRSDD-UHFFFAOYSA-N
MW588.94 g/mol
LogP5.25
Rot. Bonds4

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

8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485387) has the molecular formula C25H23ClF6N6O2 and a molecular weight of 588.94 g/mol. Its IUPAC name is 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485387
Molecular FormulaC25H23ClF6N6O2
Molecular Weight588.94 g/mol
Exact Mass588.15
IUPAC Name8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C3)CC1
InChIInChI=1S/C25H23ClF6N6O2/c26-17-3-4-18-16(10-17)11-37(23(13-39-14-23)24(27,28)29)12-20-34-35-21(38(18)20)15-5-8-36(9-6-15)22-19(2-1-7-33-22)40-25(30,31)32/h1-4,7,10,15H,5-6,8-9,11-14H2
InChIKeyNCGITWYWGFRSDD-UHFFFAOYSA-N
XLogP5.25
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485387) is 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC(F)(F)Oc1cccnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C3)CC1.
What is the InChIKey of 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is NCGITWYWGFRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N6O2/c26-17-3-4-18-16(10-17)11-37(23(13-39-14-23)24(27,28)29)12-20-34-35-21(38(18)20)15-5-8-36(9-6-15)22-19(2-1-7-33-22)40-25(30,31)32/h1-4,7,10,15H,5-6,8-9,11-14H2.
What are the key properties of 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 588.94 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[1-[3-(trifluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).