4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C19H17F3N8O — CID 53383691

IUPAC4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H17F3N8O/c20-19(21,22)12-5-6-15(23-11-12)28-7-9-29(10-8-28)16-17-25-26-27-30(17)14-4-2-1-3-13(14)24-18(16)31/h1-6,11,16H,7-10H2,(H,24,31)
InChIKeyDQBDIXQEDDLONI-UHFFFAOYSA-N
MW430.39 g/mol
LogP1.89
Rot. Bonds2

About 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383691) has the molecular formula C19H17F3N8O and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383691
Molecular FormulaC19H17F3N8O
Molecular Weight430.39 g/mol
Exact Mass430.15
IUPAC Name4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H17F3N8O/c20-19(21,22)12-5-6-15(23-11-12)28-7-9-29(10-8-28)16-17-25-26-27-30(17)14-4-2-1-3-13(14)24-18(16)31/h1-6,11,16H,7-10H2,(H,24,31)
InChIKeyDQBDIXQEDDLONI-UHFFFAOYSA-N
XLogP1.89
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383691) is 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is DQBDIXQEDDLONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O/c20-19(21,22)12-5-6-15(23-11-12)28-7-9-29(10-8-28)16-17-25-26-27-30(17)14-4-2-1-3-13(14)24-18(16)31/h1-6,11,16H,7-10H2,(H,24,31).
What are the key properties of 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 430.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).