(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde

C25H23F8N5O3 — CID 161062573

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 161062573) has the molecular formula C25H23F8N5O3 and a molecular weight of 593.48 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161062573
• Molecular Formula: C25H23F8N5O3
• Molecular Weight: 593.48 g/mol
• Exact Mass: 593.17
• IUPAC Name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
• SMILES: N[C@@H](CC(=O)N1CCc2nnc(-c3ccc(OC(F)(F)F)cc3)n2CC1)Cc1cc(F)ccc1F.O=CC(F)(F)F
• InChI: InChI=1S/C23H22F5N5O2.C2HF3O/c24-16-3-6-19(25)15(11-16)12-17(29)13-21(34)32-8-7-20-30-31-22(33(20)10-9-32)14-1-4-18(5-2-14)35-23(26,27)28;3-2(4,5)1-6/h1-6,11,17H,7-10,12-13,29H2;1H/t17-;/m1./s1
• InChIKey: UDOVBRATKFYTNI-UNTBIKODSA-N
• XLogP: 4.21
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde (CID 161062573) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde is N[C@@H](CC(=O)N1CCc2nnc(-c3ccc(OC(F)(F)F)cc3)n2CC1)Cc1cc(F)ccc1F.O=CC(F)(F)F.

What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is UDOVBRATKFYTNI-UNTBIKODSA-N. The full InChI is InChI=1S/C23H22F5N5O2.C2HF3O/c24-16-3-6-19(25)15(11-16)12-17(29)13-21(34)32-8-7-20-30-31-22(33(20)10-9-32)14-1-4-18(5-2-14)35-23(26,27)28;3-2(4,5)1-6/h1-6,11,17H,7-10,12-13,29H2;1H/t17-;/m1./s1.

What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 593.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161062573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).