(3R)-3-hydroxy-3-methyl-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

C17H16F6N4O2 — CID 162558865

IUPAC(3R)-3-hydroxy-3-methyl-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
SMILESC[C@](O)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H16F6N4O2/c1-16(29,6-9-4-11(19)12(20)5-10(9)18)7-14(28)26-2-3-27-13(8-26)24-25-15(27)17(21,22)23/h4-5,29H,2-3,6-8H2,1H3/t16-/m1/s1
InChIKeyHXNGFDAQVPMSDJ-MRXNPFEDSA-N
MW422.33 g/mol
LogP2.44
Rot. Bonds4

About (3R)-3-hydroxy-3-methyl-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

(3R)-3-hydroxy-3-methyl-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 (PubChem CID 162558865) has the molecular formula C17H16F6N4O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-methyl-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.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-methyl-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
PubChem CID162558865
Molecular FormulaC17H16F6N4O2
Molecular Weight422.33 g/mol
Exact Mass422.12
IUPAC Name(3R)-3-hydroxy-3-methyl-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
SMILESC[C@](O)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H16F6N4O2/c1-16(29,6-9-4-11(19)12(20)5-10(9)18)7-14(28)26-2-3-27-13(8-26)24-25-15(27)17(21,22)23/h4-5,29H,2-3,6-8H2,1H3/t16-/m1/s1
InChIKeyHXNGFDAQVPMSDJ-MRXNPFEDSA-N
XLogP2.44
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-methyl-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?
The IUPAC name of (3R)-3-hydroxy-3-methyl-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 (CID 162558865) is (3R)-3-hydroxy-3-methyl-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.
What is the SMILES notation for (3R)-3-hydroxy-3-methyl-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?
The canonical SMILES for (3R)-3-hydroxy-3-methyl-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 is C[C@](O)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-hydroxy-3-methyl-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?
The InChIKey is HXNGFDAQVPMSDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16F6N4O2/c1-16(29,6-9-4-11(19)12(20)5-10(9)18)7-14(28)26-2-3-27-13(8-26)24-25-15(27)17(21,22)23/h4-5,29H,2-3,6-8H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-methyl-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?
(3R)-3-hydroxy-3-methyl-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 has a molecular weight of 422.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-methyl-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 is sourced from PubChem (CID 162558865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).