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

C18H20ClF6N5O — CID 24777807

IUPAC(3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C18H19F6N5O.ClH/c1-17(2)15-26-27-16(18(22,23)24)28(15)3-4-29(17)14(30)7-10(25)5-9-6-12(20)13(21)8-11(9)19;/h6,8,10H,3-5,7,25H2,1-2H3;1H/t10-;/m1./s1
InChIKeyRXKJSZVEJJOWGQ-HNCPQSOCSA-N
MW471.83 g/mol
LogP3.17
Rot. Bonds4

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

(3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 24777807) has the molecular formula C18H20ClF6N5O and a molecular weight of 471.83 g/mol. Its IUPAC name is (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID24777807
Molecular FormulaC18H20ClF6N5O
Molecular Weight471.83 g/mol
Exact Mass471.13
IUPAC Name(3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C18H19F6N5O.ClH/c1-17(2)15-26-27-16(18(22,23)24)28(15)3-4-29(17)14(30)7-10(25)5-9-6-12(20)13(21)8-11(9)19;/h6,8,10H,3-5,7,25H2,1-2H3;1H/t10-;/m1./s1
InChIKeyRXKJSZVEJJOWGQ-HNCPQSOCSA-N
XLogP3.17
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 24777807) is (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is RXKJSZVEJJOWGQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C18H19F6N5O.ClH/c1-17(2)15-26-27-16(18(22,23)24)28(15)3-4-29(17)14(30)7-10(25)5-9-6-12(20)13(21)8-11(9)19;/h6,8,10H,3-5,7,25H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 471.83 g/mol, XLogP of 3.17, 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-[8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 24777807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).