[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate

C18H19F6N5O3 — CID 123529316

IUPAC[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate
SMILESCC(=O)ON1N=C(C(F)(F)F)N2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CC12
InChIInChI=1S/C18H19F6N5O3/c1-9(30)32-29-15-8-27(2-3-28(15)17(26-29)18(22,23)24)16(31)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7,11,15H,2-4,6,8,25H2,1H3
InChIKeySKSVVNHWQKFPTB-UHFFFAOYSA-N
MW467.37 g/mol
LogP1.50
Rot. Bonds5

About [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate

[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate (PubChem CID 123529316) has the molecular formula C18H19F6N5O3 and a molecular weight of 467.37 g/mol. Its IUPAC name is [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate.

Molecular Properties

Compound Name[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate
PubChem CID123529316
Molecular FormulaC18H19F6N5O3
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Name[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate
SMILESCC(=O)ON1N=C(C(F)(F)F)N2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CC12
InChIInChI=1S/C18H19F6N5O3/c1-9(30)32-29-15-8-27(2-3-28(15)17(26-29)18(22,23)24)16(31)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7,11,15H,2-4,6,8,25H2,1H3
InChIKeySKSVVNHWQKFPTB-UHFFFAOYSA-N
XLogP1.50
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate with MolForge

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Related Compounds

5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 24859861
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one acetate
CID 86647026
3-amino-1-[3-amino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162576083
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 155955430
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87723004
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formaldehyde
CID 143429048
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;methanamine
CID 46912675
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
N-[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-methylacetamide
CID 75038235

Frequently Asked Questions

What is the IUPAC name of [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate?
The IUPAC name of [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate (CID 123529316) is [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate.
What is the SMILES notation for [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate?
The canonical SMILES for [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate is CC(=O)ON1N=C(C(F)(F)F)N2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CC12.
What is the InChIKey of [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate?
The InChIKey is SKSVVNHWQKFPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N5O3/c1-9(30)32-29-15-8-27(2-3-28(15)17(26-29)18(22,23)24)16(31)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7,11,15H,2-4,6,8,25H2,1H3.
What are the key properties of [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate?
[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate has a molecular weight of 467.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate is sourced from PubChem (CID 123529316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).