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

C19H17F3N8O — CID 53383696

IUPAC4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H17F3N8O/c20-19(21,22)14-6-3-7-15(24-14)28-8-10-29(11-9-28)16-17-25-26-27-30(17)13-5-2-1-4-12(13)23-18(16)31/h1-7,16H,8-11H2,(H,23,31)
InChIKeyNJCWYOCVUBQRJC-UHFFFAOYSA-N
MW430.39 g/mol
LogP1.89
Rot. Bonds2

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

4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383696) has the molecular formula C19H17F3N8O and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383696
Molecular FormulaC19H17F3N8O
Molecular Weight430.39 g/mol
Exact Mass430.15
IUPAC Name4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H17F3N8O/c20-19(21,22)14-6-3-7-15(24-14)28-8-10-29(11-9-28)16-17-25-26-27-30(17)13-5-2-1-4-12(13)23-18(16)31/h1-7,16H,8-11H2,(H,23,31)
InChIKeyNJCWYOCVUBQRJC-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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Related Compounds

4-(4-Pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383686
4-[4-[5-(Trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383691
4-[4-(4-Fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383688
N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 25356049
4-[2-(3,4-Difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 132210634
4-[6-(2,4-Difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 132210719
4-[2-(2,4-Difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 132210742
(2R)-4-[6-(2,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 132226629
(2S)-4-[6-(2,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 132226634
14,15-Difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
CID 139357288
3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide
CID 177101518
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 24509559

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383696) is 4-[4-[6-(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-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is NJCWYOCVUBQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O/c20-19(21,22)14-6-3-7-15(24-14)28-8-10-29(11-9-28)16-17-25-26-27-30(17)13-5-2-1-4-12(13)23-18(16)31/h1-7,16H,8-11H2,(H,23,31).
What are the key properties of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-[6-(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-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).