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

C22H20ClF6N5O — CID 53326369

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

(3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 53326369) has the molecular formula C22H20ClF6N5O and a molecular weight of 519.88 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• PubChem CID: 53326369
• Molecular Formula: C22H20ClF6N5O
• Molecular Weight: 519.88 g/mol
• Exact Mass: 519.13
• IUPAC Name: (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(F)(F)F)cc3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H19F6N5O.ClH/c23-16-10-18(25)17(24)8-13(16)7-15(29)9-20(34)32-5-6-33-19(11-32)21(30-31-33)12-1-3-14(4-2-12)22(26,27)28;/h1-4,8,10,15H,5-7,9,11,29H2;1H/t15-;/m1./s1
• InChIKey: XPBSOGPFWWLETB-XFULWGLBSA-N
• XLogP: 4.11
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The IUPAC name of (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 53326369) is (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

What is the SMILES notation for (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The canonical SMILES for (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(F)(F)F)cc3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The InChIKey is XPBSOGPFWWLETB-XFULWGLBSA-N. The full InChI is InChI=1S/C22H19F6N5O.ClH/c23-16-10-18(25)17(24)8-13(16)7-15(29)9-20(34)32-5-6-33-19(11-32)21(30-31-33)12-1-3-14(4-2-12)22(26,27)28;/h1-4,8,10,15H,5-7,9,11,29H2;1H/t15-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

(3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 519.88 g/mol, XLogP of 4.11, 5 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-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 53326369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).