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

C16H17F6N5O — CID 91106188

IUPAC3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CCN2C(=NNC2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H17F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9,15,25H,1-3,5,7,23H2
InChIKeyPCHBFVIEXLUADH-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.31
Rot. Bonds4

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

3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 91106188) has the molecular formula C16H17F6N5O and a molecular weight of 409.33 g/mol. Its IUPAC name is 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID91106188
Molecular FormulaC16H17F6N5O
Molecular Weight409.33 g/mol
Exact Mass409.13
IUPAC Name3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CCN2C(=NNC2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H17F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9,15,25H,1-3,5,7,23H2
InChIKeyPCHBFVIEXLUADH-UHFFFAOYSA-N
XLogP1.31
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 91106188) is 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CCN2C(=NNC2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is PCHBFVIEXLUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9,15,25H,1-3,5,7,23H2.
What are the key properties of 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 409.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 91106188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).