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

C16H17F6N5O — CID 139239191

IUPAC(3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN2C(C1)N=NC2C(F)(F)F)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/h4,6,9,13,15H,1-3,5,7,23H2/t9-,13?,15?/m1/s1
InChIKeyLPWRMEIYYYPPRA-IFXDAHQISA-N
MW409.33 g/mol
LogP2.19
Rot. Bonds4

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

(3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 139239191) has the molecular formula C16H17F6N5O and a molecular weight of 409.33 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID139239191
Molecular FormulaC16H17F6N5O
Molecular Weight409.33 g/mol
Exact Mass409.13
IUPAC Name(3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN2C(C1)N=NC2C(F)(F)F)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/h4,6,9,13,15H,1-3,5,7,23H2/t9-,13?,15?/m1/s1
InChIKeyLPWRMEIYYYPPRA-IFXDAHQISA-N
XLogP2.19
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 52.19
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-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 139239191) is (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[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-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN2C(C1)N=NC2C(F)(F)F)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is LPWRMEIYYYPPRA-IFXDAHQISA-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/h4,6,9,13,15H,1-3,5,7,23H2/t9-,13?,15?/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[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 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 139239191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).