calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)

C36H30CaF12N8O6 — CID 140615314

About calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)

calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate) (PubChem CID 140615314) has the molecular formula C36H30CaF12N8O6 and a molecular weight of 938.74 g/mol. Its IUPAC name is calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate).

Molecular Properties

• Compound Name: calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)
• PubChem CID: 140615314
• Molecular Formula: C36H30CaF12N8O6
• Molecular Weight: 938.74 g/mol
• Exact Mass: 938.17
• IUPAC Name: calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)
• SMILES: N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)[O-])c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)[O-])c2C1)Cc1cc(F)c(F)cc1F.[Ca+2]
• InChI: InChI=1S/2C18H16F6N4O3.Ca/c2*19-10-6-12(21)11(20)4-8(10)3-9(25)5-14(29)27-1-2-28-13(7-27)15(16(30)31)26-17(28)18(22,23)24;/h2*4,6,9H,1-3,5,7,25H2,(H,30,31);/q;;+2/p-2/t2*9-;/m11./s1
• InChIKey: AKOBQKMAHVOZEB-GRDVFPNISA-L
• XLogP: 1.59
• TPSA: 208.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.74
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)?

The IUPAC name of calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate) (CID 140615314) is calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate).

What is the SMILES notation for calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)?

The canonical SMILES for calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate) is N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)[O-])c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)[O-])c2C1)Cc1cc(F)c(F)cc1F.[Ca+2].

What is the InChIKey of calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)?

The InChIKey is AKOBQKMAHVOZEB-GRDVFPNISA-L. The full InChI is InChI=1S/2C18H16F6N4O3.Ca/c2*19-10-6-12(21)11(20)4-8(10)3-9(25)5-14(29)27-1-2-28-13(7-27)15(16(30)31)26-17(28)18(22,23)24;/h2*4,6,9H,1-3,5,7,25H2,(H,30,31);/q;;+2/p-2/t2*9-;/m11./s1.

What are the key properties of calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate)?

calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate) has a molecular weight of 938.74 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate) is sourced from PubChem (CID 140615314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).